2-[6-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]prop-2-ynyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-propan-2-ylpyrazol-4-yl)acetamide

C27H30F2N6O3 — CID 165386617

IUPAC2-[6-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]prop-2-ynyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-propan-2-ylpyrazol-4-yl)acetamide
SMILESC#C[C@@H](Nc1nc(C)nc(CC(=O)Nc2cnn(C(C)C)c2)c1C1OCCO1)c1cccc(C(F)F)c1C
InChIInChI=1S/C27H30F2N6O3/c1-6-21(19-8-7-9-20(16(19)4)25(28)29)34-26-24(27-37-10-11-38-27)22(31-17(5)32-26)12-23(36)33-18-13-30-35(14-18)15(2)3/h1,7-9,13-15,21,25,27H,10-12H2,2-5H3,(H,33,36)(H,31,32,34)/t21-/m1/s1
InChIKeyADICHOJXXOICAM-OAQYLSRUSA-N
MW524.57 g/mol
LogP4.82
Rot. Bonds9

About 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]prop-2-ynyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-propan-2-ylpyrazol-4-yl)acetamide

2-[6-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]prop-2-ynyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-propan-2-ylpyrazol-4-yl)acetamide (PubChem CID 165386617) has the molecular formula C27H30F2N6O3 and a molecular weight of 524.57 g/mol. Its IUPAC name is 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]prop-2-ynyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-propan-2-ylpyrazol-4-yl)acetamide.

Molecular Properties

Compound Name2-[6-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]prop-2-ynyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-propan-2-ylpyrazol-4-yl)acetamide
PubChem CID165386617
Molecular FormulaC27H30F2N6O3
Molecular Weight524.57 g/mol
Exact Mass524.23
IUPAC Name2-[6-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]prop-2-ynyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-propan-2-ylpyrazol-4-yl)acetamide
SMILESC#C[C@@H](Nc1nc(C)nc(CC(=O)Nc2cnn(C(C)C)c2)c1C1OCCO1)c1cccc(C(F)F)c1C
InChIInChI=1S/C27H30F2N6O3/c1-6-21(19-8-7-9-20(16(19)4)25(28)29)34-26-24(27-37-10-11-38-27)22(31-17(5)32-26)12-23(36)33-18-13-30-35(14-18)15(2)3/h1,7-9,13-15,21,25,27H,10-12H2,2-5H3,(H,33,36)(H,31,32,34)/t21-/m1/s1
InChIKeyADICHOJXXOICAM-OAQYLSRUSA-N
XLogP4.82
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.57
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]prop-2-ynyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-propan-2-ylpyrazol-4-yl)acetamide?
The IUPAC name of 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]prop-2-ynyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-propan-2-ylpyrazol-4-yl)acetamide (CID 165386617) is 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]prop-2-ynyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-propan-2-ylpyrazol-4-yl)acetamide.
What is the SMILES notation for 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]prop-2-ynyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-propan-2-ylpyrazol-4-yl)acetamide?
The canonical SMILES for 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]prop-2-ynyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-propan-2-ylpyrazol-4-yl)acetamide is C#C[C@@H](Nc1nc(C)nc(CC(=O)Nc2cnn(C(C)C)c2)c1C1OCCO1)c1cccc(C(F)F)c1C.
What is the InChIKey of 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]prop-2-ynyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-propan-2-ylpyrazol-4-yl)acetamide?
The InChIKey is ADICHOJXXOICAM-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H30F2N6O3/c1-6-21(19-8-7-9-20(16(19)4)25(28)29)34-26-24(27-37-10-11-38-27)22(31-17(5)32-26)12-23(36)33-18-13-30-35(14-18)15(2)3/h1,7-9,13-15,21,25,27H,10-12H2,2-5H3,(H,33,36)(H,31,32,34)/t21-/m1/s1.
What are the key properties of 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]prop-2-ynyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-propan-2-ylpyrazol-4-yl)acetamide?
2-[6-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]prop-2-ynyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-propan-2-ylpyrazol-4-yl)acetamide has a molecular weight of 524.57 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]prop-2-ynyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-propan-2-ylpyrazol-4-yl)acetamide is sourced from PubChem (CID 165386617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).