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

C19H25F2N5O3 — CID 175990661

IUPACN-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[(2R)-2-methoxybutoxy]-2-pyridinyl]acetamide
SMILESCC[C@H](COc1cnc(NC(C)=O)cc1Nc1cc(C)nc(C(C)(F)F)n1)OC
InChIInChI=1S/C19H25F2N5O3/c1-6-13(28-5)10-29-15-9-22-16(24-12(3)27)8-14(15)25-17-7-11(2)23-18(26-17)19(4,20)21/h7-9,13H,6,10H2,1-5H3,(H2,22,23,24,25,26,27)/t13-/m1/s1
InChIKeyHRVXVETWISYEKB-CYBMUJFWSA-N
MW409.44 g/mol
LogP3.80
Rot. Bonds9

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

N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[(2R)-2-methoxybutoxy]-2-pyridinyl]acetamide (PubChem CID 175990661) has the molecular formula C19H25F2N5O3 and a molecular weight of 409.44 g/mol. Its IUPAC name is N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[(2R)-2-methoxybutoxy]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[(2R)-2-methoxybutoxy]-2-pyridinyl]acetamide
PubChem CID175990661
Molecular FormulaC19H25F2N5O3
Molecular Weight409.44 g/mol
Exact Mass409.19
IUPAC NameN-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[(2R)-2-methoxybutoxy]-2-pyridinyl]acetamide
SMILESCC[C@H](COc1cnc(NC(C)=O)cc1Nc1cc(C)nc(C(C)(F)F)n1)OC
InChIInChI=1S/C19H25F2N5O3/c1-6-13(28-5)10-29-15-9-22-16(24-12(3)27)8-14(15)25-17-7-11(2)23-18(26-17)19(4,20)21/h7-9,13H,6,10H2,1-5H3,(H2,22,23,24,25,26,27)/t13-/m1/s1
InChIKeyHRVXVETWISYEKB-CYBMUJFWSA-N
XLogP3.80
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-[(2R)-2-methoxybutoxy]-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[(2R)-2-methoxybutoxy]-2-pyridinyl]acetamide (CID 175990661) is N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[(2R)-2-methoxybutoxy]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[(2R)-2-methoxybutoxy]-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[(2R)-2-methoxybutoxy]-2-pyridinyl]acetamide is CC[C@H](COc1cnc(NC(C)=O)cc1Nc1cc(C)nc(C(C)(F)F)n1)OC.
What is the InChIKey of N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[(2R)-2-methoxybutoxy]-2-pyridinyl]acetamide?
The InChIKey is HRVXVETWISYEKB-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H25F2N5O3/c1-6-13(28-5)10-29-15-9-22-16(24-12(3)27)8-14(15)25-17-7-11(2)23-18(26-17)19(4,20)21/h7-9,13H,6,10H2,1-5H3,(H2,22,23,24,25,26,27)/t13-/m1/s1.
What are the key properties of N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[(2R)-2-methoxybutoxy]-2-pyridinyl]acetamide?
N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[(2R)-2-methoxybutoxy]-2-pyridinyl]acetamide has a molecular weight of 409.44 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[(2R)-2-methoxybutoxy]-2-pyridinyl]acetamide is sourced from PubChem (CID 175990661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).