N-[2-(1-cyclopropylpyrazol-4-yl)pyrimidin-4-yl]-3-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-1-propan-2-ylpyrrolo[3,2-c]pyridin-6-amine

C26H32N8O2S — CID 169186592

IUPACN-[2-(1-cyclopropylpyrazol-4-yl)pyrimidin-4-yl]-3-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-1-propan-2-ylpyrrolo[3,2-c]pyridin-6-amine
SMILESCC(C)n1cc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(-c4cnn(C5CC5)c4)n3)cc21
InChIInChI=1S/C26H32N8O2S/c1-16(2)32-14-23(33-12-19(17(33)3)15-37(4,35)36)21-11-28-25(9-22(21)32)30-24-7-8-27-26(31-24)18-10-29-34(13-18)20-5-6-20/h7-11,13-14,16-17,19-20H,5-6,12,15H2,1-4H3,(H,27,28,30,31)/t17-,19-/m1/s1
InChIKeyBWCZBTFUAUJXAP-IEBWSBKVSA-N
MW520.66 g/mol
LogP4.22
Rot. Bonds8

About N-[2-(1-cyclopropylpyrazol-4-yl)pyrimidin-4-yl]-3-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-1-propan-2-ylpyrrolo[3,2-c]pyridin-6-amine

N-[2-(1-cyclopropylpyrazol-4-yl)pyrimidin-4-yl]-3-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-1-propan-2-ylpyrrolo[3,2-c]pyridin-6-amine (PubChem CID 169186592) has the molecular formula C26H32N8O2S and a molecular weight of 520.66 g/mol. Its IUPAC name is N-[2-(1-cyclopropylpyrazol-4-yl)pyrimidin-4-yl]-3-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-1-propan-2-ylpyrrolo[3,2-c]pyridin-6-amine.

Molecular Properties

Compound NameN-[2-(1-cyclopropylpyrazol-4-yl)pyrimidin-4-yl]-3-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-1-propan-2-ylpyrrolo[3,2-c]pyridin-6-amine
PubChem CID169186592
Molecular FormulaC26H32N8O2S
Molecular Weight520.66 g/mol
Exact Mass520.24
IUPAC NameN-[2-(1-cyclopropylpyrazol-4-yl)pyrimidin-4-yl]-3-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-1-propan-2-ylpyrrolo[3,2-c]pyridin-6-amine
SMILESCC(C)n1cc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(-c4cnn(C5CC5)c4)n3)cc21
InChIInChI=1S/C26H32N8O2S/c1-16(2)32-14-23(33-12-19(17(33)3)15-37(4,35)36)21-11-28-25(9-22(21)32)30-24-7-8-27-26(31-24)18-10-29-34(13-18)20-5-6-20/h7-11,13-14,16-17,19-20H,5-6,12,15H2,1-4H3,(H,27,28,30,31)/t17-,19-/m1/s1
InChIKeyBWCZBTFUAUJXAP-IEBWSBKVSA-N
XLogP4.22
TPSA110.83 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.66
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[2-(1-cyclopropylpyrazol-4-yl)pyrimidin-4-yl]-3-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-1-propan-2-ylpyrrolo[3,2-c]pyridin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-cyclopropylpyrazol-4-yl)pyrimidin-4-yl]-3-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-1-propan-2-ylpyrrolo[3,2-c]pyridin-6-amine?
The IUPAC name of N-[2-(1-cyclopropylpyrazol-4-yl)pyrimidin-4-yl]-3-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-1-propan-2-ylpyrrolo[3,2-c]pyridin-6-amine (CID 169186592) is N-[2-(1-cyclopropylpyrazol-4-yl)pyrimidin-4-yl]-3-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-1-propan-2-ylpyrrolo[3,2-c]pyridin-6-amine.
What is the SMILES notation for N-[2-(1-cyclopropylpyrazol-4-yl)pyrimidin-4-yl]-3-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-1-propan-2-ylpyrrolo[3,2-c]pyridin-6-amine?
The canonical SMILES for N-[2-(1-cyclopropylpyrazol-4-yl)pyrimidin-4-yl]-3-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-1-propan-2-ylpyrrolo[3,2-c]pyridin-6-amine is CC(C)n1cc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(-c4cnn(C5CC5)c4)n3)cc21.
What is the InChIKey of N-[2-(1-cyclopropylpyrazol-4-yl)pyrimidin-4-yl]-3-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-1-propan-2-ylpyrrolo[3,2-c]pyridin-6-amine?
The InChIKey is BWCZBTFUAUJXAP-IEBWSBKVSA-N. The full InChI is InChI=1S/C26H32N8O2S/c1-16(2)32-14-23(33-12-19(17(33)3)15-37(4,35)36)21-11-28-25(9-22(21)32)30-24-7-8-27-26(31-24)18-10-29-34(13-18)20-5-6-20/h7-11,13-14,16-17,19-20H,5-6,12,15H2,1-4H3,(H,27,28,30,31)/t17-,19-/m1/s1.
What are the key properties of N-[2-(1-cyclopropylpyrazol-4-yl)pyrimidin-4-yl]-3-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-1-propan-2-ylpyrrolo[3,2-c]pyridin-6-amine?
N-[2-(1-cyclopropylpyrazol-4-yl)pyrimidin-4-yl]-3-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-1-propan-2-ylpyrrolo[3,2-c]pyridin-6-amine has a molecular weight of 520.66 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-cyclopropylpyrazol-4-yl)pyrimidin-4-yl]-3-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-1-propan-2-ylpyrrolo[3,2-c]pyridin-6-amine is sourced from PubChem (CID 169186592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).