2-[1-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-(propan-2-ylamino)pyridine-3-carboximidoyl]azetidin-3-yl]propan-2-ol

C25H33N9O3S — CID 144767814

IUPAC2-[1-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-(propan-2-ylamino)pyridine-3-carboximidoyl]azetidin-3-yl]propan-2-ol
SMILES[H]/N=C(/c1cnc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)cc1NC(C)C)N1CC(C(C)(C)O)C1
InChIInChI=1S/C25H33N9O3S/c1-15(2)30-20-9-22(28-11-19(20)23(26)33-13-17(14-33)25(3,4)35)31-21-7-8-27-24(32-21)16-10-29-34(12-16)38(36,37)18-5-6-18/h7-12,15,17-18,26,35H,5-6,13-14H2,1-4H3,(H2,27,28,30,31,32)/b26-23-
InChIKeyNIENWGHCTDAUKL-RWEWTDSWSA-N
MW539.67 g/mol
LogP2.67
Rot. Bonds9

About 2-[1-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-(propan-2-ylamino)pyridine-3-carboximidoyl]azetidin-3-yl]propan-2-ol

2-[1-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-(propan-2-ylamino)pyridine-3-carboximidoyl]azetidin-3-yl]propan-2-ol (PubChem CID 144767814) has the molecular formula C25H33N9O3S and a molecular weight of 539.67 g/mol. Its IUPAC name is 2-[1-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-(propan-2-ylamino)pyridine-3-carboximidoyl]azetidin-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[1-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-(propan-2-ylamino)pyridine-3-carboximidoyl]azetidin-3-yl]propan-2-ol
PubChem CID144767814
Molecular FormulaC25H33N9O3S
Molecular Weight539.67 g/mol
Exact Mass539.24
IUPAC Name2-[1-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-(propan-2-ylamino)pyridine-3-carboximidoyl]azetidin-3-yl]propan-2-ol
SMILES[H]/N=C(/c1cnc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)cc1NC(C)C)N1CC(C(C)(C)O)C1
InChIInChI=1S/C25H33N9O3S/c1-15(2)30-20-9-22(28-11-19(20)23(26)33-13-17(14-33)25(3,4)35)31-21-7-8-27-24(32-21)16-10-29-34(12-16)38(36,37)18-5-6-18/h7-12,15,17-18,26,35H,5-6,13-14H2,1-4H3,(H2,27,28,30,31,32)/b26-23-
InChIKeyNIENWGHCTDAUKL-RWEWTDSWSA-N
XLogP2.67
TPSA162.01 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.67
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-(propan-2-ylamino)pyridine-3-carboximidoyl]azetidin-3-yl]propan-2-ol?
The IUPAC name of 2-[1-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-(propan-2-ylamino)pyridine-3-carboximidoyl]azetidin-3-yl]propan-2-ol (CID 144767814) is 2-[1-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-(propan-2-ylamino)pyridine-3-carboximidoyl]azetidin-3-yl]propan-2-ol.
What is the SMILES notation for 2-[1-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-(propan-2-ylamino)pyridine-3-carboximidoyl]azetidin-3-yl]propan-2-ol?
The canonical SMILES for 2-[1-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-(propan-2-ylamino)pyridine-3-carboximidoyl]azetidin-3-yl]propan-2-ol is [H]/N=C(/c1cnc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)cc1NC(C)C)N1CC(C(C)(C)O)C1.
What is the InChIKey of 2-[1-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-(propan-2-ylamino)pyridine-3-carboximidoyl]azetidin-3-yl]propan-2-ol?
The InChIKey is NIENWGHCTDAUKL-RWEWTDSWSA-N. The full InChI is InChI=1S/C25H33N9O3S/c1-15(2)30-20-9-22(28-11-19(20)23(26)33-13-17(14-33)25(3,4)35)31-21-7-8-27-24(32-21)16-10-29-34(12-16)38(36,37)18-5-6-18/h7-12,15,17-18,26,35H,5-6,13-14H2,1-4H3,(H2,27,28,30,31,32)/b26-23-.
What are the key properties of 2-[1-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-(propan-2-ylamino)pyridine-3-carboximidoyl]azetidin-3-yl]propan-2-ol?
2-[1-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-(propan-2-ylamino)pyridine-3-carboximidoyl]azetidin-3-yl]propan-2-ol has a molecular weight of 539.67 g/mol, XLogP of 2.67, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-(propan-2-ylamino)pyridine-3-carboximidoyl]azetidin-3-yl]propan-2-ol is sourced from PubChem (CID 144767814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).