(3S)-1-[5-chloro-2-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]pyrrolidine-3-carboxamide

C20H25Cl2N5O3 — CID 71177162

IUPAC(3S)-1-[5-chloro-2-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]pyrrolidine-3-carboxamide
SMILESCC(CO)Nc1ncc(Cl)c(N2CC[C@H](C(=O)N[C@H](CO)c3cccc(Cl)c3)C2)n1
InChIInChI=1S/C20H25Cl2N5O3/c1-12(10-28)24-20-23-8-16(22)18(26-20)27-6-5-14(9-27)19(30)25-17(11-29)13-3-2-4-15(21)7-13/h2-4,7-8,12,14,17,28-29H,5-6,9-11H2,1H3,(H,25,30)(H,23,24,26)/t12?,14-,17+/m0/s1
InChIKeyJQABGRGBRIOMMT-CRLJJSMGSA-N
MW454.36 g/mol
LogP2.25
Rot. Bonds8

About (3S)-1-[5-chloro-2-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]pyrrolidine-3-carboxamide

(3S)-1-[5-chloro-2-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]pyrrolidine-3-carboxamide (PubChem CID 71177162) has the molecular formula C20H25Cl2N5O3 and a molecular weight of 454.36 g/mol. Its IUPAC name is (3S)-1-[5-chloro-2-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[5-chloro-2-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]pyrrolidine-3-carboxamide
PubChem CID71177162
Molecular FormulaC20H25Cl2N5O3
Molecular Weight454.36 g/mol
Exact Mass453.13
IUPAC Name(3S)-1-[5-chloro-2-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]pyrrolidine-3-carboxamide
SMILESCC(CO)Nc1ncc(Cl)c(N2CC[C@H](C(=O)N[C@H](CO)c3cccc(Cl)c3)C2)n1
InChIInChI=1S/C20H25Cl2N5O3/c1-12(10-28)24-20-23-8-16(22)18(26-20)27-6-5-14(9-27)19(30)25-17(11-29)13-3-2-4-15(21)7-13/h2-4,7-8,12,14,17,28-29H,5-6,9-11H2,1H3,(H,25,30)(H,23,24,26)/t12?,14-,17+/m0/s1
InChIKeyJQABGRGBRIOMMT-CRLJJSMGSA-N
XLogP2.25
TPSA110.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.36
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-chloro-2-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[5-chloro-2-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]pyrrolidine-3-carboxamide (CID 71177162) is (3S)-1-[5-chloro-2-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[5-chloro-2-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[5-chloro-2-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]pyrrolidine-3-carboxamide is CC(CO)Nc1ncc(Cl)c(N2CC[C@H](C(=O)N[C@H](CO)c3cccc(Cl)c3)C2)n1.
What is the InChIKey of (3S)-1-[5-chloro-2-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]pyrrolidine-3-carboxamide?
The InChIKey is JQABGRGBRIOMMT-CRLJJSMGSA-N. The full InChI is InChI=1S/C20H25Cl2N5O3/c1-12(10-28)24-20-23-8-16(22)18(26-20)27-6-5-14(9-27)19(30)25-17(11-29)13-3-2-4-15(21)7-13/h2-4,7-8,12,14,17,28-29H,5-6,9-11H2,1H3,(H,25,30)(H,23,24,26)/t12?,14-,17+/m0/s1.
What are the key properties of (3S)-1-[5-chloro-2-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]pyrrolidine-3-carboxamide?
(3S)-1-[5-chloro-2-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]pyrrolidine-3-carboxamide has a molecular weight of 454.36 g/mol, XLogP of 2.25, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[5-chloro-2-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 71177162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).