1-[7-[4-[6-[[7-[4-(1-aminocyclobutyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]amino]-1-(cyclobutylamino)-1-hydroxyhexyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]pyrrolidin-3-ol

C56H58N10O2 — CID 90843866

IUPAC1-[7-[4-[6-[[7-[4-(1-aminocyclobutyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]amino]-1-(cyclobutylamino)-1-hydroxyhexyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]pyrrolidin-3-ol
SMILESNC1(c2ccc(-c3nc4nc(NCCCCCC(O)(NC5CCC5)c5ccc(-c6nc7nc(N8CCC(O)C8)ncc7cc6-c6ccccc6)cc5)ncc4cc3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C56H58N10O2/c57-55(27-11-28-55)43-22-18-39(19-23-43)49-47(37-12-4-1-5-13-37)32-41-34-59-53(63-51(41)61-49)58-30-9-3-8-29-56(68,65-45-16-10-17-45)44-24-20-40(21-25-44)50-48(38-14-6-2-7-15-38)33-42-35-60-54(64-52(42)62-50)66-31-26-46(67)36-66/h1-2,4-7,12-15,18-25,32-35,45-46,65,67-68H,3,8-11,16-17,26-31,36,57H2,(H,58,59,61,63)
InChIKeyOELFUJNVFWTQLU-UHFFFAOYSA-N
MW903.15 g/mol
LogP9.90
Rot. Bonds16

About 1-[7-[4-[6-[[7-[4-(1-aminocyclobutyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]amino]-1-(cyclobutylamino)-1-hydroxyhexyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]pyrrolidin-3-ol

1-[7-[4-[6-[[7-[4-(1-aminocyclobutyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]amino]-1-(cyclobutylamino)-1-hydroxyhexyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]pyrrolidin-3-ol (PubChem CID 90843866) has the molecular formula C56H58N10O2 and a molecular weight of 903.15 g/mol. Its IUPAC name is 1-[7-[4-[6-[[7-[4-(1-aminocyclobutyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]amino]-1-(cyclobutylamino)-1-hydroxyhexyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[7-[4-[6-[[7-[4-(1-aminocyclobutyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]amino]-1-(cyclobutylamino)-1-hydroxyhexyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]pyrrolidin-3-ol
PubChem CID90843866
Molecular FormulaC56H58N10O2
Molecular Weight903.15 g/mol
Exact Mass902.47
IUPAC Name1-[7-[4-[6-[[7-[4-(1-aminocyclobutyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]amino]-1-(cyclobutylamino)-1-hydroxyhexyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]pyrrolidin-3-ol
SMILESNC1(c2ccc(-c3nc4nc(NCCCCCC(O)(NC5CCC5)c5ccc(-c6nc7nc(N8CCC(O)C8)ncc7cc6-c6ccccc6)cc5)ncc4cc3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C56H58N10O2/c57-55(27-11-28-55)43-22-18-39(19-23-43)49-47(37-12-4-1-5-13-37)32-41-34-59-53(63-51(41)61-49)58-30-9-3-8-29-56(68,65-45-16-10-17-45)44-24-20-40(21-25-44)50-48(38-14-6-2-7-15-38)33-42-35-60-54(64-52(42)62-50)66-31-26-46(67)36-66/h1-2,4-7,12-15,18-25,32-35,45-46,65,67-68H,3,8-11,16-17,26-31,36,57H2,(H,58,59,61,63)
InChIKeyOELFUJNVFWTQLU-UHFFFAOYSA-N
XLogP9.90
TPSA171.12 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500903.15
LogP ≤ 59.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[7-[4-[6-[[7-[4-(1-aminocyclobutyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]amino]-1-(cyclobutylamino)-1-hydroxyhexyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]pyrrolidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[4-[6-[[7-[4-(1-aminocyclobutyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]amino]-1-(cyclobutylamino)-1-hydroxyhexyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]pyrrolidin-3-ol?
The IUPAC name of 1-[7-[4-[6-[[7-[4-(1-aminocyclobutyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]amino]-1-(cyclobutylamino)-1-hydroxyhexyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]pyrrolidin-3-ol (CID 90843866) is 1-[7-[4-[6-[[7-[4-(1-aminocyclobutyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]amino]-1-(cyclobutylamino)-1-hydroxyhexyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[7-[4-[6-[[7-[4-(1-aminocyclobutyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]amino]-1-(cyclobutylamino)-1-hydroxyhexyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]pyrrolidin-3-ol?
The canonical SMILES for 1-[7-[4-[6-[[7-[4-(1-aminocyclobutyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]amino]-1-(cyclobutylamino)-1-hydroxyhexyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]pyrrolidin-3-ol is NC1(c2ccc(-c3nc4nc(NCCCCCC(O)(NC5CCC5)c5ccc(-c6nc7nc(N8CCC(O)C8)ncc7cc6-c6ccccc6)cc5)ncc4cc3-c3ccccc3)cc2)CCC1.
What is the InChIKey of 1-[7-[4-[6-[[7-[4-(1-aminocyclobutyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]amino]-1-(cyclobutylamino)-1-hydroxyhexyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]pyrrolidin-3-ol?
The InChIKey is OELFUJNVFWTQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H58N10O2/c57-55(27-11-28-55)43-22-18-39(19-23-43)49-47(37-12-4-1-5-13-37)32-41-34-59-53(63-51(41)61-49)58-30-9-3-8-29-56(68,65-45-16-10-17-45)44-24-20-40(21-25-44)50-48(38-14-6-2-7-15-38)33-42-35-60-54(64-52(42)62-50)66-31-26-46(67)36-66/h1-2,4-7,12-15,18-25,32-35,45-46,65,67-68H,3,8-11,16-17,26-31,36,57H2,(H,58,59,61,63).
What are the key properties of 1-[7-[4-[6-[[7-[4-(1-aminocyclobutyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]amino]-1-(cyclobutylamino)-1-hydroxyhexyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]pyrrolidin-3-ol?
1-[7-[4-[6-[[7-[4-(1-aminocyclobutyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]amino]-1-(cyclobutylamino)-1-hydroxyhexyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]pyrrolidin-3-ol has a molecular weight of 903.15 g/mol, XLogP of 9.90, 16 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[4-[6-[[7-[4-(1-aminocyclobutyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]amino]-1-(cyclobutylamino)-1-hydroxyhexyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]pyrrolidin-3-ol is sourced from PubChem (CID 90843866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).