6-[[(1S,2S)-2-[5-(difluoromethyl)-2-pyridinyl]cyclopropyl]methoxy]-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-amine

C20H22F2N6O — CID 71274105

IUPAC6-[[(1S,2S)-2-[5-(difluoromethyl)-2-pyridinyl]cyclopropyl]methoxy]-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-amine
SMILESCc1nc(NCc2cnn(C)c2)cc(OC[C@H]2C[C@@H]2c2ccc(C(F)F)cn2)n1
InChIInChI=1S/C20H22F2N6O/c1-12-26-18(24-7-13-8-25-28(2)10-13)6-19(27-12)29-11-15-5-16(15)17-4-3-14(9-23-17)20(21)22/h3-4,6,8-10,15-16,20H,5,7,11H2,1-2H3,(H,24,26,27)/t15-,16+/m1/s1
InChIKeySGMUVWJQJPJTOI-CVEARBPZSA-N
MW400.43 g/mol
LogP3.65
Rot. Bonds8

About 6-[[(1S,2S)-2-[5-(difluoromethyl)-2-pyridinyl]cyclopropyl]methoxy]-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-amine

6-[[(1S,2S)-2-[5-(difluoromethyl)-2-pyridinyl]cyclopropyl]methoxy]-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-amine (PubChem CID 71274105) has the molecular formula C20H22F2N6O and a molecular weight of 400.43 g/mol. Its IUPAC name is 6-[[(1S,2S)-2-[5-(difluoromethyl)-2-pyridinyl]cyclopropyl]methoxy]-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[[(1S,2S)-2-[5-(difluoromethyl)-2-pyridinyl]cyclopropyl]methoxy]-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-amine
PubChem CID71274105
Molecular FormulaC20H22F2N6O
Molecular Weight400.43 g/mol
Exact Mass400.18
IUPAC Name6-[[(1S,2S)-2-[5-(difluoromethyl)-2-pyridinyl]cyclopropyl]methoxy]-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-amine
SMILESCc1nc(NCc2cnn(C)c2)cc(OC[C@H]2C[C@@H]2c2ccc(C(F)F)cn2)n1
InChIInChI=1S/C20H22F2N6O/c1-12-26-18(24-7-13-8-25-28(2)10-13)6-19(27-12)29-11-15-5-16(15)17-4-3-14(9-23-17)20(21)22/h3-4,6,8-10,15-16,20H,5,7,11H2,1-2H3,(H,24,26,27)/t15-,16+/m1/s1
InChIKeySGMUVWJQJPJTOI-CVEARBPZSA-N
XLogP3.65
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1S,2S)-2-[5-(difluoromethyl)-2-pyridinyl]cyclopropyl]methoxy]-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-amine?
The IUPAC name of 6-[[(1S,2S)-2-[5-(difluoromethyl)-2-pyridinyl]cyclopropyl]methoxy]-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-amine (CID 71274105) is 6-[[(1S,2S)-2-[5-(difluoromethyl)-2-pyridinyl]cyclopropyl]methoxy]-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-amine.
What is the SMILES notation for 6-[[(1S,2S)-2-[5-(difluoromethyl)-2-pyridinyl]cyclopropyl]methoxy]-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-amine?
The canonical SMILES for 6-[[(1S,2S)-2-[5-(difluoromethyl)-2-pyridinyl]cyclopropyl]methoxy]-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-amine is Cc1nc(NCc2cnn(C)c2)cc(OC[C@H]2C[C@@H]2c2ccc(C(F)F)cn2)n1.
What is the InChIKey of 6-[[(1S,2S)-2-[5-(difluoromethyl)-2-pyridinyl]cyclopropyl]methoxy]-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-amine?
The InChIKey is SGMUVWJQJPJTOI-CVEARBPZSA-N. The full InChI is InChI=1S/C20H22F2N6O/c1-12-26-18(24-7-13-8-25-28(2)10-13)6-19(27-12)29-11-15-5-16(15)17-4-3-14(9-23-17)20(21)22/h3-4,6,8-10,15-16,20H,5,7,11H2,1-2H3,(H,24,26,27)/t15-,16+/m1/s1.
What are the key properties of 6-[[(1S,2S)-2-[5-(difluoromethyl)-2-pyridinyl]cyclopropyl]methoxy]-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-amine?
6-[[(1S,2S)-2-[5-(difluoromethyl)-2-pyridinyl]cyclopropyl]methoxy]-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-amine has a molecular weight of 400.43 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1S,2S)-2-[5-(difluoromethyl)-2-pyridinyl]cyclopropyl]methoxy]-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-amine is sourced from PubChem (CID 71274105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).