(3R)-3-[4-amino-6-bromo-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]oxyhexan-1-ol

C24H32BrN5O2 — CID 146187762

IUPAC(3R)-3-[4-amino-6-bromo-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]oxyhexan-1-ol
SMILESCCC[C@H](CCO)Oc1nc(N)c2cc(Br)n(Cc3ccc(CN4CCCC4)cc3)c2n1
InChIInChI=1S/C24H32BrN5O2/c1-2-5-19(10-13-31)32-24-27-22(26)20-14-21(25)30(23(20)28-24)16-18-8-6-17(7-9-18)15-29-11-3-4-12-29/h6-9,14,19,31H,2-5,10-13,15-16H2,1H3,(H2,26,27,28)/t19-/m1/s1
InChIKeyRSCSNCRKLMEMIO-LJQANCHMSA-N
MW502.46 g/mol
LogP4.35
Rot. Bonds10

About (3R)-3-[4-amino-6-bromo-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]oxyhexan-1-ol

(3R)-3-[4-amino-6-bromo-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]oxyhexan-1-ol (PubChem CID 146187762) has the molecular formula C24H32BrN5O2 and a molecular weight of 502.46 g/mol. Its IUPAC name is (3R)-3-[4-amino-6-bromo-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]oxyhexan-1-ol.

Molecular Properties

Compound Name(3R)-3-[4-amino-6-bromo-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]oxyhexan-1-ol
PubChem CID146187762
Molecular FormulaC24H32BrN5O2
Molecular Weight502.46 g/mol
Exact Mass501.17
IUPAC Name(3R)-3-[4-amino-6-bromo-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]oxyhexan-1-ol
SMILESCCC[C@H](CCO)Oc1nc(N)c2cc(Br)n(Cc3ccc(CN4CCCC4)cc3)c2n1
InChIInChI=1S/C24H32BrN5O2/c1-2-5-19(10-13-31)32-24-27-22(26)20-14-21(25)30(23(20)28-24)16-18-8-6-17(7-9-18)15-29-11-3-4-12-29/h6-9,14,19,31H,2-5,10-13,15-16H2,1H3,(H2,26,27,28)/t19-/m1/s1
InChIKeyRSCSNCRKLMEMIO-LJQANCHMSA-N
XLogP4.35
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.46
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R)-3-[4-amino-6-bromo-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]oxyhexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-amino-6-bromo-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]oxyhexan-1-ol?
The IUPAC name of (3R)-3-[4-amino-6-bromo-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]oxyhexan-1-ol (CID 146187762) is (3R)-3-[4-amino-6-bromo-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]oxyhexan-1-ol.
What is the SMILES notation for (3R)-3-[4-amino-6-bromo-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]oxyhexan-1-ol?
The canonical SMILES for (3R)-3-[4-amino-6-bromo-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]oxyhexan-1-ol is CCC[C@H](CCO)Oc1nc(N)c2cc(Br)n(Cc3ccc(CN4CCCC4)cc3)c2n1.
What is the InChIKey of (3R)-3-[4-amino-6-bromo-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]oxyhexan-1-ol?
The InChIKey is RSCSNCRKLMEMIO-LJQANCHMSA-N. The full InChI is InChI=1S/C24H32BrN5O2/c1-2-5-19(10-13-31)32-24-27-22(26)20-14-21(25)30(23(20)28-24)16-18-8-6-17(7-9-18)15-29-11-3-4-12-29/h6-9,14,19,31H,2-5,10-13,15-16H2,1H3,(H2,26,27,28)/t19-/m1/s1.
What are the key properties of (3R)-3-[4-amino-6-bromo-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]oxyhexan-1-ol?
(3R)-3-[4-amino-6-bromo-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]oxyhexan-1-ol has a molecular weight of 502.46 g/mol, XLogP of 4.35, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-amino-6-bromo-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]oxyhexan-1-ol is sourced from PubChem (CID 146187762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).