4-[4-[[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]oxan-4-ol

C23H31N7O2 — CID 168933814

IUPAC4-[4-[[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]oxan-4-ol
SMILESC[C@@H]1CN(c2cccc(CNc3ncnc4[nH]cc(C5(O)CCOCC5)c34)n2)C[C@H](C)N1
InChIInChI=1S/C23H31N7O2/c1-15-12-30(13-16(2)28-15)19-5-3-4-17(29-19)10-24-21-20-18(11-25-22(20)27-14-26-21)23(31)6-8-32-9-7-23/h3-5,11,14-16,28,31H,6-10,12-13H2,1-2H3,(H2,24,25,26,27)/t15-,16+
InChIKeyYKCDIUNPJDEKAQ-IYBDPMFKSA-N
MW437.55 g/mol
LogP2.15
Rot. Bonds5

About 4-[4-[[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]oxan-4-ol

4-[4-[[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]oxan-4-ol (PubChem CID 168933814) has the molecular formula C23H31N7O2 and a molecular weight of 437.55 g/mol. Its IUPAC name is 4-[4-[[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]oxan-4-ol.

Molecular Properties

Compound Name4-[4-[[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]oxan-4-ol
PubChem CID168933814
Molecular FormulaC23H31N7O2
Molecular Weight437.55 g/mol
Exact Mass437.25
IUPAC Name4-[4-[[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]oxan-4-ol
SMILESC[C@@H]1CN(c2cccc(CNc3ncnc4[nH]cc(C5(O)CCOCC5)c34)n2)C[C@H](C)N1
InChIInChI=1S/C23H31N7O2/c1-15-12-30(13-16(2)28-15)19-5-3-4-17(29-19)10-24-21-20-18(11-25-22(20)27-14-26-21)23(31)6-8-32-9-7-23/h3-5,11,14-16,28,31H,6-10,12-13H2,1-2H3,(H2,24,25,26,27)/t15-,16+
InChIKeyYKCDIUNPJDEKAQ-IYBDPMFKSA-N
XLogP2.15
TPSA111.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[4-[[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]oxan-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]oxan-4-ol?
The IUPAC name of 4-[4-[[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]oxan-4-ol (CID 168933814) is 4-[4-[[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]oxan-4-ol.
What is the SMILES notation for 4-[4-[[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]oxan-4-ol?
The canonical SMILES for 4-[4-[[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]oxan-4-ol is C[C@@H]1CN(c2cccc(CNc3ncnc4[nH]cc(C5(O)CCOCC5)c34)n2)C[C@H](C)N1.
What is the InChIKey of 4-[4-[[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]oxan-4-ol?
The InChIKey is YKCDIUNPJDEKAQ-IYBDPMFKSA-N. The full InChI is InChI=1S/C23H31N7O2/c1-15-12-30(13-16(2)28-15)19-5-3-4-17(29-19)10-24-21-20-18(11-25-22(20)27-14-26-21)23(31)6-8-32-9-7-23/h3-5,11,14-16,28,31H,6-10,12-13H2,1-2H3,(H2,24,25,26,27)/t15-,16+.
What are the key properties of 4-[4-[[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]oxan-4-ol?
4-[4-[[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]oxan-4-ol has a molecular weight of 437.55 g/mol, XLogP of 2.15, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]oxan-4-ol is sourced from PubChem (CID 168933814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).