(3R,5R)-1-(6-aminopyrimidin-4-yl)-5-[[4-(4-methoxyphenyl)butan-2-ylamino]methyl]pyrrolidin-3-ol

C20H29N5O2 — CID 154855101

IUPAC(3R,5R)-1-(6-aminopyrimidin-4-yl)-5-[[4-(4-methoxyphenyl)butan-2-ylamino]methyl]pyrrolidin-3-ol
SMILESCOc1ccc(CCC(C)NC[C@H]2C[C@@H](O)CN2c2cc(N)ncn2)cc1
InChIInChI=1S/C20H29N5O2/c1-14(3-4-15-5-7-18(27-2)8-6-15)22-11-16-9-17(26)12-25(16)20-10-19(21)23-13-24-20/h5-8,10,13-14,16-17,22,26H,3-4,9,11-12H2,1-2H3,(H2,21,23,24)/t14?,16-,17-/m1/s1
InChIKeyNXPFTJZXMLSONT-VNCLPFQGSA-N
MW371.49 g/mol
LogP1.62
Rot. Bonds8

About (3R,5R)-1-(6-aminopyrimidin-4-yl)-5-[[4-(4-methoxyphenyl)butan-2-ylamino]methyl]pyrrolidin-3-ol

(3R,5R)-1-(6-aminopyrimidin-4-yl)-5-[[4-(4-methoxyphenyl)butan-2-ylamino]methyl]pyrrolidin-3-ol (PubChem CID 154855101) has the molecular formula C20H29N5O2 and a molecular weight of 371.49 g/mol. Its IUPAC name is (3R,5R)-1-(6-aminopyrimidin-4-yl)-5-[[4-(4-methoxyphenyl)butan-2-ylamino]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5R)-1-(6-aminopyrimidin-4-yl)-5-[[4-(4-methoxyphenyl)butan-2-ylamino]methyl]pyrrolidin-3-ol
PubChem CID154855101
Molecular FormulaC20H29N5O2
Molecular Weight371.49 g/mol
Exact Mass371.23
IUPAC Name(3R,5R)-1-(6-aminopyrimidin-4-yl)-5-[[4-(4-methoxyphenyl)butan-2-ylamino]methyl]pyrrolidin-3-ol
SMILESCOc1ccc(CCC(C)NC[C@H]2C[C@@H](O)CN2c2cc(N)ncn2)cc1
InChIInChI=1S/C20H29N5O2/c1-14(3-4-15-5-7-18(27-2)8-6-15)22-11-16-9-17(26)12-25(16)20-10-19(21)23-13-24-20/h5-8,10,13-14,16-17,22,26H,3-4,9,11-12H2,1-2H3,(H2,21,23,24)/t14?,16-,17-/m1/s1
InChIKeyNXPFTJZXMLSONT-VNCLPFQGSA-N
XLogP1.62
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3R,5R)-1-(6-aminopyrimidin-4-yl)-5-[[4-(4-methoxyphenyl)butan-2-ylamino]methyl]pyrrolidin-3-ol with MolForge

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Related Compounds

N-(cyclopentylmethyl)-4-(4-methoxyphenyl)butan-2-amine
CID 43775517
2-amino-N-[4-(4-methoxyphenyl)butan-2-yl]acetamide
CID 119288095
(2S)-N-[(3,4-dichlorophenyl)methyl]-4-(4-methoxyphenyl)butan-2-amine
CID 784034
2-[4-(4-methoxyphenyl)butan-2-ylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974965
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-(4-methoxyphenyl)butan-2-amine
CID 107386400
4-(4-methoxyphenyl)-N-(oxan-3-ylmethyl)butan-2-amine
CID 61020032
N-[4-(4-methoxyphenyl)butan-2-yl]cyclohexanamine
CID 43755987
4-(4-methoxyphenyl)-N-(2-methylsulfinylpropyl)butan-2-amine
CID 115896171
methyl (2S)-2-amino-4-(4-methoxyphenyl)butanoate
CID 171935110
5-[[[(2R)-4-(4-methoxyphenyl)butan-2-yl]amino]methyl]-1H-1,2,4-triazol-3-amine
CID 125434909
4-(4-methoxyphenyl)-N-[(1-methylimidazol-2-yl)methyl]butan-2-amine
CID 63002181
(2R)-N-[2-(4-methoxyphenyl)ethyl]-4-phenylbutan-2-amine
CID 7445911

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-1-(6-aminopyrimidin-4-yl)-5-[[4-(4-methoxyphenyl)butan-2-ylamino]methyl]pyrrolidin-3-ol?
The IUPAC name of (3R,5R)-1-(6-aminopyrimidin-4-yl)-5-[[4-(4-methoxyphenyl)butan-2-ylamino]methyl]pyrrolidin-3-ol (CID 154855101) is (3R,5R)-1-(6-aminopyrimidin-4-yl)-5-[[4-(4-methoxyphenyl)butan-2-ylamino]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,5R)-1-(6-aminopyrimidin-4-yl)-5-[[4-(4-methoxyphenyl)butan-2-ylamino]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3R,5R)-1-(6-aminopyrimidin-4-yl)-5-[[4-(4-methoxyphenyl)butan-2-ylamino]methyl]pyrrolidin-3-ol is COc1ccc(CCC(C)NC[C@H]2C[C@@H](O)CN2c2cc(N)ncn2)cc1.
What is the InChIKey of (3R,5R)-1-(6-aminopyrimidin-4-yl)-5-[[4-(4-methoxyphenyl)butan-2-ylamino]methyl]pyrrolidin-3-ol?
The InChIKey is NXPFTJZXMLSONT-VNCLPFQGSA-N. The full InChI is InChI=1S/C20H29N5O2/c1-14(3-4-15-5-7-18(27-2)8-6-15)22-11-16-9-17(26)12-25(16)20-10-19(21)23-13-24-20/h5-8,10,13-14,16-17,22,26H,3-4,9,11-12H2,1-2H3,(H2,21,23,24)/t14?,16-,17-/m1/s1.
What are the key properties of (3R,5R)-1-(6-aminopyrimidin-4-yl)-5-[[4-(4-methoxyphenyl)butan-2-ylamino]methyl]pyrrolidin-3-ol?
(3R,5R)-1-(6-aminopyrimidin-4-yl)-5-[[4-(4-methoxyphenyl)butan-2-ylamino]methyl]pyrrolidin-3-ol has a molecular weight of 371.49 g/mol, XLogP of 1.62, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-1-(6-aminopyrimidin-4-yl)-5-[[4-(4-methoxyphenyl)butan-2-ylamino]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 154855101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).