(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(cyclohexylmethyl)pyrrolidin-3-ol

C18H27N5O — CID 46939231

IUPAC(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(cyclohexylmethyl)pyrrolidin-3-ol
SMILESNc1ncnc2c(CN3C[C@H](CC4CCCCC4)[C@@H](O)C3)c[nH]c12
InChIInChI=1S/C18H27N5O/c19-18-17-16(21-11-22-18)14(7-20-17)9-23-8-13(15(24)10-23)6-12-4-2-1-3-5-12/h7,11-13,15,20,24H,1-6,8-10H2,(H2,19,21,22)/t13-,15-/m0/s1
InChIKeyILPFWLXPQUHHBC-ZFWWWQNUSA-N
MW329.45 g/mol
LogP2.30
Rot. Bonds4

About (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(cyclohexylmethyl)pyrrolidin-3-ol

(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(cyclohexylmethyl)pyrrolidin-3-ol (PubChem CID 46939231) has the molecular formula C18H27N5O and a molecular weight of 329.45 g/mol. Its IUPAC name is (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(cyclohexylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(cyclohexylmethyl)pyrrolidin-3-ol
PubChem CID46939231
Molecular FormulaC18H27N5O
Molecular Weight329.45 g/mol
Exact Mass329.22
IUPAC Name(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(cyclohexylmethyl)pyrrolidin-3-ol
SMILESNc1ncnc2c(CN3C[C@H](CC4CCCCC4)[C@@H](O)C3)c[nH]c12
InChIInChI=1S/C18H27N5O/c19-18-17-16(21-11-22-18)14(7-20-17)9-23-8-13(15(24)10-23)6-12-4-2-1-3-5-12/h7,11-13,15,20,24H,1-6,8-10H2,(H2,19,21,22)/t13-,15-/m0/s1
InChIKeyILPFWLXPQUHHBC-ZFWWWQNUSA-N
XLogP2.30
TPSA91.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(cyclohexylmethyl)pyrrolidin-3-ol?
The IUPAC name of (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(cyclohexylmethyl)pyrrolidin-3-ol (CID 46939231) is (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(cyclohexylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(cyclohexylmethyl)pyrrolidin-3-ol?
The canonical SMILES for (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(cyclohexylmethyl)pyrrolidin-3-ol is Nc1ncnc2c(CN3C[C@H](CC4CCCCC4)[C@@H](O)C3)c[nH]c12.
What is the InChIKey of (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(cyclohexylmethyl)pyrrolidin-3-ol?
The InChIKey is ILPFWLXPQUHHBC-ZFWWWQNUSA-N. The full InChI is InChI=1S/C18H27N5O/c19-18-17-16(21-11-22-18)14(7-20-17)9-23-8-13(15(24)10-23)6-12-4-2-1-3-5-12/h7,11-13,15,20,24H,1-6,8-10H2,(H2,19,21,22)/t13-,15-/m0/s1.
What are the key properties of (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(cyclohexylmethyl)pyrrolidin-3-ol?
(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(cyclohexylmethyl)pyrrolidin-3-ol has a molecular weight of 329.45 g/mol, XLogP of 2.30, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(cyclohexylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 46939231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).