(3R,5R)-1-(6-aminopyrimidin-4-yl)-5-[[[cyclopropyl-(2-fluoro-4-methoxyphenyl)methyl]amino]methyl]pyrrolidin-3-ol

C20H26FN5O2 — CID 154855113

IUPAC(3R,5R)-1-(6-aminopyrimidin-4-yl)-5-[[[cyclopropyl-(2-fluoro-4-methoxyphenyl)methyl]amino]methyl]pyrrolidin-3-ol
SMILESCOc1ccc(C(NC[C@H]2C[C@@H](O)CN2c2cc(N)ncn2)C2CC2)c(F)c1
InChIInChI=1S/C20H26FN5O2/c1-28-15-4-5-16(17(21)7-15)20(12-2-3-12)23-9-13-6-14(27)10-26(13)19-8-18(22)24-11-25-19/h4-5,7-8,11-14,20,23,27H,2-3,6,9-10H2,1H3,(H2,22,24,25)/t13-,14-,20?/m1/s1
InChIKeyCWOFWFQKFZROMG-SYVYAKSWSA-N
MW387.46 g/mol
LogP1.89
Rot. Bonds7

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

(3R,5R)-1-(6-aminopyrimidin-4-yl)-5-[[[cyclopropyl-(2-fluoro-4-methoxyphenyl)methyl]amino]methyl]pyrrolidin-3-ol (PubChem CID 154855113) has the molecular formula C20H26FN5O2 and a molecular weight of 387.46 g/mol. Its IUPAC name is (3R,5R)-1-(6-aminopyrimidin-4-yl)-5-[[[cyclopropyl-(2-fluoro-4-methoxyphenyl)methyl]amino]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5R)-1-(6-aminopyrimidin-4-yl)-5-[[[cyclopropyl-(2-fluoro-4-methoxyphenyl)methyl]amino]methyl]pyrrolidin-3-ol
PubChem CID154855113
Molecular FormulaC20H26FN5O2
Molecular Weight387.46 g/mol
Exact Mass387.21
IUPAC Name(3R,5R)-1-(6-aminopyrimidin-4-yl)-5-[[[cyclopropyl-(2-fluoro-4-methoxyphenyl)methyl]amino]methyl]pyrrolidin-3-ol
SMILESCOc1ccc(C(NC[C@H]2C[C@@H](O)CN2c2cc(N)ncn2)C2CC2)c(F)c1
InChIInChI=1S/C20H26FN5O2/c1-28-15-4-5-16(17(21)7-15)20(12-2-3-12)23-9-13-6-14(27)10-26(13)19-8-18(22)24-11-25-19/h4-5,7-8,11-14,20,23,27H,2-3,6,9-10H2,1H3,(H2,22,24,25)/t13-,14-,20?/m1/s1
InChIKeyCWOFWFQKFZROMG-SYVYAKSWSA-N
XLogP1.89
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-1-(6-aminopyrimidin-4-yl)-5-[[[cyclopropyl-(2-fluoro-4-methoxyphenyl)methyl]amino]methyl]pyrrolidin-3-ol?
The IUPAC name of (3R,5R)-1-(6-aminopyrimidin-4-yl)-5-[[[cyclopropyl-(2-fluoro-4-methoxyphenyl)methyl]amino]methyl]pyrrolidin-3-ol (CID 154855113) is (3R,5R)-1-(6-aminopyrimidin-4-yl)-5-[[[cyclopropyl-(2-fluoro-4-methoxyphenyl)methyl]amino]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,5R)-1-(6-aminopyrimidin-4-yl)-5-[[[cyclopropyl-(2-fluoro-4-methoxyphenyl)methyl]amino]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3R,5R)-1-(6-aminopyrimidin-4-yl)-5-[[[cyclopropyl-(2-fluoro-4-methoxyphenyl)methyl]amino]methyl]pyrrolidin-3-ol is COc1ccc(C(NC[C@H]2C[C@@H](O)CN2c2cc(N)ncn2)C2CC2)c(F)c1.
What is the InChIKey of (3R,5R)-1-(6-aminopyrimidin-4-yl)-5-[[[cyclopropyl-(2-fluoro-4-methoxyphenyl)methyl]amino]methyl]pyrrolidin-3-ol?
The InChIKey is CWOFWFQKFZROMG-SYVYAKSWSA-N. The full InChI is InChI=1S/C20H26FN5O2/c1-28-15-4-5-16(17(21)7-15)20(12-2-3-12)23-9-13-6-14(27)10-26(13)19-8-18(22)24-11-25-19/h4-5,7-8,11-14,20,23,27H,2-3,6,9-10H2,1H3,(H2,22,24,25)/t13-,14-,20?/m1/s1.
What are the key properties of (3R,5R)-1-(6-aminopyrimidin-4-yl)-5-[[[cyclopropyl-(2-fluoro-4-methoxyphenyl)methyl]amino]methyl]pyrrolidin-3-ol?
(3R,5R)-1-(6-aminopyrimidin-4-yl)-5-[[[cyclopropyl-(2-fluoro-4-methoxyphenyl)methyl]amino]methyl]pyrrolidin-3-ol has a molecular weight of 387.46 g/mol, XLogP of 1.89, 7 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-[[[cyclopropyl-(2-fluoro-4-methoxyphenyl)methyl]amino]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 154855113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).