(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-propan-2-ylbutanamide

C19H23ClN6O — CID 59422197

IUPAC(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-propan-2-ylbutanamide
SMILESCC(C)NC(=O)[C@H](Nc1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1)C(C)C
InChIInChI=1S/C19H23ClN6O/c1-10(2)16(19(27)24-11(3)4)25-15-5-6-21-18(26-15)14-9-23-17-13(14)7-12(20)8-22-17/h5-11,16H,1-4H3,(H,22,23)(H,24,27)(H,21,25,26)/t16-/m1/s1
InChIKeyOIVBMACOBJEGGA-MRXNPFEDSA-N
MW386.89 g/mol
LogP3.63
Rot. Bonds6

About (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-propan-2-ylbutanamide

(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-propan-2-ylbutanamide (PubChem CID 59422197) has the molecular formula C19H23ClN6O and a molecular weight of 386.89 g/mol. Its IUPAC name is (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-propan-2-ylbutanamide
PubChem CID59422197
Molecular FormulaC19H23ClN6O
Molecular Weight386.89 g/mol
Exact Mass386.16
IUPAC Name(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-propan-2-ylbutanamide
SMILESCC(C)NC(=O)[C@H](Nc1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1)C(C)C
InChIInChI=1S/C19H23ClN6O/c1-10(2)16(19(27)24-11(3)4)25-15-5-6-21-18(26-15)14-9-23-17-13(14)7-12(20)8-22-17/h5-11,16H,1-4H3,(H,22,23)(H,24,27)(H,21,25,26)/t16-/m1/s1
InChIKeyOIVBMACOBJEGGA-MRXNPFEDSA-N
XLogP3.63
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.89
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-propan-2-ylbutanamide?
The IUPAC name of (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-propan-2-ylbutanamide (CID 59422197) is (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-propan-2-ylbutanamide.
What is the SMILES notation for (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-propan-2-ylbutanamide?
The canonical SMILES for (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-propan-2-ylbutanamide is CC(C)NC(=O)[C@H](Nc1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1)C(C)C.
What is the InChIKey of (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-propan-2-ylbutanamide?
The InChIKey is OIVBMACOBJEGGA-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H23ClN6O/c1-10(2)16(19(27)24-11(3)4)25-15-5-6-21-18(26-15)14-9-23-17-13(14)7-12(20)8-22-17/h5-11,16H,1-4H3,(H,22,23)(H,24,27)(H,21,25,26)/t16-/m1/s1.
What are the key properties of (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-propan-2-ylbutanamide?
(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-propan-2-ylbutanamide has a molecular weight of 386.89 g/mol, XLogP of 3.63, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-propan-2-ylbutanamide is sourced from PubChem (CID 59422197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).