3-[6-[[5-[3-[6-[[5-(azetidin-3-ylamino)-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl]amino]-3-methyl-2-pyridinyl]piperidin-1-yl]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl]amino]-3-methyl-2-pyridinyl]-1-[1-methyl-7-[(5-methyl-2-pyridinyl)amino]-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]piperidin-4-ol

C58H74N22O — CID 143455076

IUPAC3-[6-[[5-[3-[6-[[5-(azetidin-3-ylamino)-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl]amino]-3-methyl-2-pyridinyl]piperidin-1-yl]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl]amino]-3-methyl-2-pyridinyl]-1-[1-methyl-7-[(5-methyl-2-pyridinyl)amino]-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]piperidin-4-ol
SMILESCCCc1nn(C)c2c(Nc3ccc(C)c(C4CCCN(c5nc(Nc6ccc(C)c(C7CN(c8nc(Nc9ccc(C)cn9)c9c(n8)c(CCC)nn9C)CCC7O)n6)c6c(n5)c(CCC)nn6C)C4)n3)nc(NC3CNC3)nc12
InChIInChI=1S/C58H74N22O/c1-10-14-38-47-50(76(7)73-38)53(70-56(67-47)61-36-28-59-29-36)65-43-22-19-33(5)45(62-43)35-17-13-25-79(30-35)57-68-49-40(16-12-3)75-78(9)52(49)55(72-57)66-44-23-20-34(6)46(63-44)37-31-80(26-24-41(37)81)58-69-48-39(15-11-2)74-77(8)51(48)54(71-58)64-42-21-18-32(4)27-60-42/h18-23,27,35-37,41,59,81H,10-17,24-26,28-31H2,1-9H3,(H,60,64,69,71)(H,63,66,68,72)(H2,61,62,65,67,70)
InChIKeyXDNBPBCAMOHXJW-UHFFFAOYSA-N
MW1095.38 g/mol
LogP8.04
Rot. Bonds18

About 3-[6-[[5-[3-[6-[[5-(azetidin-3-ylamino)-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl]amino]-3-methyl-2-pyridinyl]piperidin-1-yl]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl]amino]-3-methyl-2-pyridinyl]-1-[1-methyl-7-[(5-methyl-2-pyridinyl)amino]-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]piperidin-4-ol

3-[6-[[5-[3-[6-[[5-(azetidin-3-ylamino)-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl]amino]-3-methyl-2-pyridinyl]piperidin-1-yl]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl]amino]-3-methyl-2-pyridinyl]-1-[1-methyl-7-[(5-methyl-2-pyridinyl)amino]-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]piperidin-4-ol (PubChem CID 143455076) has the molecular formula C58H74N22O and a molecular weight of 1095.38 g/mol. Its IUPAC name is 3-[6-[[5-[3-[6-[[5-(azetidin-3-ylamino)-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl]amino]-3-methyl-2-pyridinyl]piperidin-1-yl]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl]amino]-3-methyl-2-pyridinyl]-1-[1-methyl-7-[(5-methyl-2-pyridinyl)amino]-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]piperidin-4-ol.

Molecular Properties

Compound Name3-[6-[[5-[3-[6-[[5-(azetidin-3-ylamino)-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl]amino]-3-methyl-2-pyridinyl]piperidin-1-yl]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl]amino]-3-methyl-2-pyridinyl]-1-[1-methyl-7-[(5-methyl-2-pyridinyl)amino]-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]piperidin-4-ol
PubChem CID143455076
Molecular FormulaC58H74N22O
Molecular Weight1095.38 g/mol
Exact Mass1094.64
IUPAC Name3-[6-[[5-[3-[6-[[5-(azetidin-3-ylamino)-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl]amino]-3-methyl-2-pyridinyl]piperidin-1-yl]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl]amino]-3-methyl-2-pyridinyl]-1-[1-methyl-7-[(5-methyl-2-pyridinyl)amino]-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]piperidin-4-ol
SMILESCCCc1nn(C)c2c(Nc3ccc(C)c(C4CCCN(c5nc(Nc6ccc(C)c(C7CN(c8nc(Nc9ccc(C)cn9)c9c(n8)c(CCC)nn9C)CCC7O)n6)c6c(n5)c(CCC)nn6C)C4)n3)nc(NC3CNC3)nc12
InChIInChI=1S/C58H74N22O/c1-10-14-38-47-50(76(7)73-38)53(70-56(67-47)61-36-28-59-29-36)65-43-22-19-33(5)45(62-43)35-17-13-25-79(30-35)57-68-49-40(16-12-3)75-78(9)52(49)55(72-57)66-44-23-20-34(6)46(63-44)37-31-80(26-24-41(37)81)58-69-48-39(15-11-2)74-77(8)51(48)54(71-58)64-42-21-18-32(4)27-60-42/h18-23,27,35-37,41,59,81H,10-17,24-26,28-31H2,1-9H3,(H,60,64,69,71)(H,63,66,68,72)(H2,61,62,65,67,70)
InChIKeyXDNBPBCAMOHXJW-UHFFFAOYSA-N
XLogP8.04
TPSA256.33 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds18
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001095.38
LogP ≤ 58.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Analyze 3-[6-[[5-[3-[6-[[5-(azetidin-3-ylamino)-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl]amino]-3-methyl-2-pyridinyl]piperidin-1-yl]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl]amino]-3-methyl-2-pyridinyl]-1-[1-methyl-7-[(5-methyl-2-pyridinyl)amino]-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]piperidin-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[5-[3-[6-[[5-(azetidin-3-ylamino)-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl]amino]-3-methyl-2-pyridinyl]piperidin-1-yl]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl]amino]-3-methyl-2-pyridinyl]-1-[1-methyl-7-[(5-methyl-2-pyridinyl)amino]-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]piperidin-4-ol?
The IUPAC name of 3-[6-[[5-[3-[6-[[5-(azetidin-3-ylamino)-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl]amino]-3-methyl-2-pyridinyl]piperidin-1-yl]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl]amino]-3-methyl-2-pyridinyl]-1-[1-methyl-7-[(5-methyl-2-pyridinyl)amino]-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]piperidin-4-ol (CID 143455076) is 3-[6-[[5-[3-[6-[[5-(azetidin-3-ylamino)-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl]amino]-3-methyl-2-pyridinyl]piperidin-1-yl]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl]amino]-3-methyl-2-pyridinyl]-1-[1-methyl-7-[(5-methyl-2-pyridinyl)amino]-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]piperidin-4-ol.
What is the SMILES notation for 3-[6-[[5-[3-[6-[[5-(azetidin-3-ylamino)-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl]amino]-3-methyl-2-pyridinyl]piperidin-1-yl]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl]amino]-3-methyl-2-pyridinyl]-1-[1-methyl-7-[(5-methyl-2-pyridinyl)amino]-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]piperidin-4-ol?
The canonical SMILES for 3-[6-[[5-[3-[6-[[5-(azetidin-3-ylamino)-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl]amino]-3-methyl-2-pyridinyl]piperidin-1-yl]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl]amino]-3-methyl-2-pyridinyl]-1-[1-methyl-7-[(5-methyl-2-pyridinyl)amino]-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]piperidin-4-ol is CCCc1nn(C)c2c(Nc3ccc(C)c(C4CCCN(c5nc(Nc6ccc(C)c(C7CN(c8nc(Nc9ccc(C)cn9)c9c(n8)c(CCC)nn9C)CCC7O)n6)c6c(n5)c(CCC)nn6C)C4)n3)nc(NC3CNC3)nc12.
What is the InChIKey of 3-[6-[[5-[3-[6-[[5-(azetidin-3-ylamino)-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl]amino]-3-methyl-2-pyridinyl]piperidin-1-yl]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl]amino]-3-methyl-2-pyridinyl]-1-[1-methyl-7-[(5-methyl-2-pyridinyl)amino]-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]piperidin-4-ol?
The InChIKey is XDNBPBCAMOHXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H74N22O/c1-10-14-38-47-50(76(7)73-38)53(70-56(67-47)61-36-28-59-29-36)65-43-22-19-33(5)45(62-43)35-17-13-25-79(30-35)57-68-49-40(16-12-3)75-78(9)52(49)55(72-57)66-44-23-20-34(6)46(63-44)37-31-80(26-24-41(37)81)58-69-48-39(15-11-2)74-77(8)51(48)54(71-58)64-42-21-18-32(4)27-60-42/h18-23,27,35-37,41,59,81H,10-17,24-26,28-31H2,1-9H3,(H,60,64,69,71)(H,63,66,68,72)(H2,61,62,65,67,70).
What are the key properties of 3-[6-[[5-[3-[6-[[5-(azetidin-3-ylamino)-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl]amino]-3-methyl-2-pyridinyl]piperidin-1-yl]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl]amino]-3-methyl-2-pyridinyl]-1-[1-methyl-7-[(5-methyl-2-pyridinyl)amino]-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]piperidin-4-ol?
3-[6-[[5-[3-[6-[[5-(azetidin-3-ylamino)-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl]amino]-3-methyl-2-pyridinyl]piperidin-1-yl]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl]amino]-3-methyl-2-pyridinyl]-1-[1-methyl-7-[(5-methyl-2-pyridinyl)amino]-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]piperidin-4-ol has a molecular weight of 1095.38 g/mol, XLogP of 8.04, 18 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[5-[3-[6-[[5-(azetidin-3-ylamino)-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl]amino]-3-methyl-2-pyridinyl]piperidin-1-yl]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl]amino]-3-methyl-2-pyridinyl]-1-[1-methyl-7-[(5-methyl-2-pyridinyl)amino]-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]piperidin-4-ol is sourced from PubChem (CID 143455076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).