6-chloro-4-N-[4-[[2-(ethenylamino)-3-methyl-4-pyridinyl]amino]-3,5-difluorophenyl]pyrimidine-2,4-diamine

C18H16ClF2N7 — CID 143132224

IUPAC6-chloro-4-N-[4-[[2-(ethenylamino)-3-methyl-4-pyridinyl]amino]-3,5-difluorophenyl]pyrimidine-2,4-diamine
SMILESC=CNc1nccc(Nc2c(F)cc(Nc3cc(Cl)nc(N)n3)cc2F)c1C
InChIInChI=1S/C18H16ClF2N7/c1-3-23-17-9(2)13(4-5-24-17)26-16-11(20)6-10(7-12(16)21)25-15-8-14(19)27-18(22)28-15/h3-8H,1H2,2H3,(H2,23,24,26)(H3,22,25,27,28)
InChIKeyRCBNZPGEZOMHRY-UHFFFAOYSA-N
MW403.82 g/mol
LogP4.74
Rot. Bonds6

About 6-chloro-4-N-[4-[[2-(ethenylamino)-3-methyl-4-pyridinyl]amino]-3,5-difluorophenyl]pyrimidine-2,4-diamine

6-chloro-4-N-[4-[[2-(ethenylamino)-3-methyl-4-pyridinyl]amino]-3,5-difluorophenyl]pyrimidine-2,4-diamine (PubChem CID 143132224) has the molecular formula C18H16ClF2N7 and a molecular weight of 403.82 g/mol. Its IUPAC name is 6-chloro-4-N-[4-[[2-(ethenylamino)-3-methyl-4-pyridinyl]amino]-3,5-difluorophenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-4-N-[4-[[2-(ethenylamino)-3-methyl-4-pyridinyl]amino]-3,5-difluorophenyl]pyrimidine-2,4-diamine
PubChem CID143132224
Molecular FormulaC18H16ClF2N7
Molecular Weight403.82 g/mol
Exact Mass403.11
IUPAC Name6-chloro-4-N-[4-[[2-(ethenylamino)-3-methyl-4-pyridinyl]amino]-3,5-difluorophenyl]pyrimidine-2,4-diamine
SMILESC=CNc1nccc(Nc2c(F)cc(Nc3cc(Cl)nc(N)n3)cc2F)c1C
InChIInChI=1S/C18H16ClF2N7/c1-3-23-17-9(2)13(4-5-24-17)26-16-11(20)6-10(7-12(16)21)25-15-8-14(19)27-18(22)28-15/h3-8H,1H2,2H3,(H2,23,24,26)(H3,22,25,27,28)
InChIKeyRCBNZPGEZOMHRY-UHFFFAOYSA-N
XLogP4.74
TPSA100.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.82
LogP ≤ 54.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-[4-[[2-(ethenylamino)-3-methyl-4-pyridinyl]amino]-3,5-difluorophenyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-chloro-4-N-[4-[[2-(ethenylamino)-3-methyl-4-pyridinyl]amino]-3,5-difluorophenyl]pyrimidine-2,4-diamine (CID 143132224) is 6-chloro-4-N-[4-[[2-(ethenylamino)-3-methyl-4-pyridinyl]amino]-3,5-difluorophenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-chloro-4-N-[4-[[2-(ethenylamino)-3-methyl-4-pyridinyl]amino]-3,5-difluorophenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-chloro-4-N-[4-[[2-(ethenylamino)-3-methyl-4-pyridinyl]amino]-3,5-difluorophenyl]pyrimidine-2,4-diamine is C=CNc1nccc(Nc2c(F)cc(Nc3cc(Cl)nc(N)n3)cc2F)c1C.
What is the InChIKey of 6-chloro-4-N-[4-[[2-(ethenylamino)-3-methyl-4-pyridinyl]amino]-3,5-difluorophenyl]pyrimidine-2,4-diamine?
The InChIKey is RCBNZPGEZOMHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF2N7/c1-3-23-17-9(2)13(4-5-24-17)26-16-11(20)6-10(7-12(16)21)25-15-8-14(19)27-18(22)28-15/h3-8H,1H2,2H3,(H2,23,24,26)(H3,22,25,27,28).
What are the key properties of 6-chloro-4-N-[4-[[2-(ethenylamino)-3-methyl-4-pyridinyl]amino]-3,5-difluorophenyl]pyrimidine-2,4-diamine?
6-chloro-4-N-[4-[[2-(ethenylamino)-3-methyl-4-pyridinyl]amino]-3,5-difluorophenyl]pyrimidine-2,4-diamine has a molecular weight of 403.82 g/mol, XLogP of 4.74, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-[4-[[2-(ethenylamino)-3-methyl-4-pyridinyl]amino]-3,5-difluorophenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 143132224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).