[4-[2-amino-6-(propan-2-ylamino)pyrimidin-4-yl]phenyl]-[(3S)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone

C19H25N5O3 — CID 125447371

IUPAC[4-[2-amino-6-(propan-2-ylamino)pyrimidin-4-yl]phenyl]-[(3S)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCC(C)Nc1cc(-c2ccc(C(=O)N3CC[C@@](O)(CO)C3)cc2)nc(N)n1
InChIInChI=1S/C19H25N5O3/c1-12(2)21-16-9-15(22-18(20)23-16)13-3-5-14(6-4-13)17(26)24-8-7-19(27,10-24)11-25/h3-6,9,12,25,27H,7-8,10-11H2,1-2H3,(H3,20,21,22,23)/t19-/m0/s1
InChIKeyNJDBIISRSIVMBT-IBGZPJMESA-N
MW371.44 g/mol
LogP1.12
Rot. Bonds5

About [4-[2-amino-6-(propan-2-ylamino)pyrimidin-4-yl]phenyl]-[(3S)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone

[4-[2-amino-6-(propan-2-ylamino)pyrimidin-4-yl]phenyl]-[(3S)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 125447371) has the molecular formula C19H25N5O3 and a molecular weight of 371.44 g/mol. Its IUPAC name is [4-[2-amino-6-(propan-2-ylamino)pyrimidin-4-yl]phenyl]-[(3S)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[2-amino-6-(propan-2-ylamino)pyrimidin-4-yl]phenyl]-[(3S)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID125447371
Molecular FormulaC19H25N5O3
Molecular Weight371.44 g/mol
Exact Mass371.20
IUPAC Name[4-[2-amino-6-(propan-2-ylamino)pyrimidin-4-yl]phenyl]-[(3S)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCC(C)Nc1cc(-c2ccc(C(=O)N3CC[C@@](O)(CO)C3)cc2)nc(N)n1
InChIInChI=1S/C19H25N5O3/c1-12(2)21-16-9-15(22-18(20)23-16)13-3-5-14(6-4-13)17(26)24-8-7-19(27,10-24)11-25/h3-6,9,12,25,27H,7-8,10-11H2,1-2H3,(H3,20,21,22,23)/t19-/m0/s1
InChIKeyNJDBIISRSIVMBT-IBGZPJMESA-N
XLogP1.12
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 51.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[2-amino-6-(propan-2-ylamino)pyrimidin-4-yl]phenyl]-[(3S)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-[2-amino-6-(propan-2-ylamino)pyrimidin-4-yl]phenyl]-[(3S)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 125447371) is [4-[2-amino-6-(propan-2-ylamino)pyrimidin-4-yl]phenyl]-[(3S)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-[2-amino-6-(propan-2-ylamino)pyrimidin-4-yl]phenyl]-[(3S)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-[2-amino-6-(propan-2-ylamino)pyrimidin-4-yl]phenyl]-[(3S)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone is CC(C)Nc1cc(-c2ccc(C(=O)N3CC[C@@](O)(CO)C3)cc2)nc(N)n1.
What is the InChIKey of [4-[2-amino-6-(propan-2-ylamino)pyrimidin-4-yl]phenyl]-[(3S)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is NJDBIISRSIVMBT-IBGZPJMESA-N. The full InChI is InChI=1S/C19H25N5O3/c1-12(2)21-16-9-15(22-18(20)23-16)13-3-5-14(6-4-13)17(26)24-8-7-19(27,10-24)11-25/h3-6,9,12,25,27H,7-8,10-11H2,1-2H3,(H3,20,21,22,23)/t19-/m0/s1.
What are the key properties of [4-[2-amino-6-(propan-2-ylamino)pyrimidin-4-yl]phenyl]-[(3S)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
[4-[2-amino-6-(propan-2-ylamino)pyrimidin-4-yl]phenyl]-[(3S)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 371.44 g/mol, XLogP of 1.12, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-amino-6-(propan-2-ylamino)pyrimidin-4-yl]phenyl]-[(3S)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 125447371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).