N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-(4-methoxy-5-methylpyrimidin-2-yl)-2-pyridinyl]acetamide

C20H21F2N7O2 — CID 170730727

IUPACN-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-(4-methoxy-5-methylpyrimidin-2-yl)-2-pyridinyl]acetamide
SMILESCOc1nc(-c2cnc(NC(C)=O)cc2Nc2cc(C)nc(C(C)(F)F)n2)ncc1C
InChIInChI=1S/C20H21F2N7O2/c1-10-8-24-17(29-18(10)31-5)13-9-23-15(26-12(3)30)7-14(13)27-16-6-11(2)25-19(28-16)20(4,21)22/h6-9H,1-5H3,(H2,23,25,26,27,28,30)
InChIKeyPHLFAJUSSVRLSU-UHFFFAOYSA-N
MW429.43 g/mol
LogP3.77
Rot. Bonds6

About N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-(4-methoxy-5-methylpyrimidin-2-yl)-2-pyridinyl]acetamide

N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-(4-methoxy-5-methylpyrimidin-2-yl)-2-pyridinyl]acetamide (PubChem CID 170730727) has the molecular formula C20H21F2N7O2 and a molecular weight of 429.43 g/mol. Its IUPAC name is N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-(4-methoxy-5-methylpyrimidin-2-yl)-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-(4-methoxy-5-methylpyrimidin-2-yl)-2-pyridinyl]acetamide
PubChem CID170730727
Molecular FormulaC20H21F2N7O2
Molecular Weight429.43 g/mol
Exact Mass429.17
IUPAC NameN-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-(4-methoxy-5-methylpyrimidin-2-yl)-2-pyridinyl]acetamide
SMILESCOc1nc(-c2cnc(NC(C)=O)cc2Nc2cc(C)nc(C(C)(F)F)n2)ncc1C
InChIInChI=1S/C20H21F2N7O2/c1-10-8-24-17(29-18(10)31-5)13-9-23-15(26-12(3)30)7-14(13)27-16-6-11(2)25-19(28-16)20(4,21)22/h6-9H,1-5H3,(H2,23,25,26,27,28,30)
InChIKeyPHLFAJUSSVRLSU-UHFFFAOYSA-N
XLogP3.77
TPSA114.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-(4-methoxy-5-methylpyrimidin-2-yl)-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-(4-methoxy-5-methylpyrimidin-2-yl)-2-pyridinyl]acetamide (CID 170730727) is N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-(4-methoxy-5-methylpyrimidin-2-yl)-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-(4-methoxy-5-methylpyrimidin-2-yl)-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-(4-methoxy-5-methylpyrimidin-2-yl)-2-pyridinyl]acetamide is COc1nc(-c2cnc(NC(C)=O)cc2Nc2cc(C)nc(C(C)(F)F)n2)ncc1C.
What is the InChIKey of N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-(4-methoxy-5-methylpyrimidin-2-yl)-2-pyridinyl]acetamide?
The InChIKey is PHLFAJUSSVRLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N7O2/c1-10-8-24-17(29-18(10)31-5)13-9-23-15(26-12(3)30)7-14(13)27-16-6-11(2)25-19(28-16)20(4,21)22/h6-9H,1-5H3,(H2,23,25,26,27,28,30).
What are the key properties of N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-(4-methoxy-5-methylpyrimidin-2-yl)-2-pyridinyl]acetamide?
N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-(4-methoxy-5-methylpyrimidin-2-yl)-2-pyridinyl]acetamide has a molecular weight of 429.43 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-(4-methoxy-5-methylpyrimidin-2-yl)-2-pyridinyl]acetamide is sourced from PubChem (CID 170730727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).