5-chloro-2-N-[2-fluoro-5-methyl-4-[4-[(prop-1-en-2-ylamino)methyl]phenyl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

C25H25ClFN7 — CID 89203216

IUPAC5-chloro-2-N-[2-fluoro-5-methyl-4-[4-[(prop-1-en-2-ylamino)methyl]phenyl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESC=C(C)NCc1ccc(-c2cc(F)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2C)cc1
InChIInChI=1S/C25H25ClFN7/c1-14(2)28-12-17-5-7-18(8-6-17)19-11-21(27)22(9-15(19)3)30-25-29-13-20(26)24(32-25)31-23-10-16(4)33-34-23/h5-11,13,28H,1,12H2,2-4H3,(H3,29,30,31,32,33,34)
InChIKeyQONMRFFAIBGNAL-UHFFFAOYSA-N
MW477.98 g/mol
LogP6.39
Rot. Bonds8

About 5-chloro-2-N-[2-fluoro-5-methyl-4-[4-[(prop-1-en-2-ylamino)methyl]phenyl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

5-chloro-2-N-[2-fluoro-5-methyl-4-[4-[(prop-1-en-2-ylamino)methyl]phenyl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (PubChem CID 89203216) has the molecular formula C25H25ClFN7 and a molecular weight of 477.98 g/mol. Its IUPAC name is 5-chloro-2-N-[2-fluoro-5-methyl-4-[4-[(prop-1-en-2-ylamino)methyl]phenyl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[2-fluoro-5-methyl-4-[4-[(prop-1-en-2-ylamino)methyl]phenyl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
PubChem CID89203216
Molecular FormulaC25H25ClFN7
Molecular Weight477.98 g/mol
Exact Mass477.18
IUPAC Name5-chloro-2-N-[2-fluoro-5-methyl-4-[4-[(prop-1-en-2-ylamino)methyl]phenyl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESC=C(C)NCc1ccc(-c2cc(F)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2C)cc1
InChIInChI=1S/C25H25ClFN7/c1-14(2)28-12-17-5-7-18(8-6-17)19-11-21(27)22(9-15(19)3)30-25-29-13-20(26)24(32-25)31-23-10-16(4)33-34-23/h5-11,13,28H,1,12H2,2-4H3,(H3,29,30,31,32,33,34)
InChIKeyQONMRFFAIBGNAL-UHFFFAOYSA-N
XLogP6.39
TPSA90.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.98
LogP ≤ 56.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[2-fluoro-5-methyl-4-[4-[(prop-1-en-2-ylamino)methyl]phenyl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[2-fluoro-5-methyl-4-[4-[(prop-1-en-2-ylamino)methyl]phenyl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (CID 89203216) is 5-chloro-2-N-[2-fluoro-5-methyl-4-[4-[(prop-1-en-2-ylamino)methyl]phenyl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[2-fluoro-5-methyl-4-[4-[(prop-1-en-2-ylamino)methyl]phenyl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[2-fluoro-5-methyl-4-[4-[(prop-1-en-2-ylamino)methyl]phenyl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is C=C(C)NCc1ccc(-c2cc(F)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2C)cc1.
What is the InChIKey of 5-chloro-2-N-[2-fluoro-5-methyl-4-[4-[(prop-1-en-2-ylamino)methyl]phenyl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The InChIKey is QONMRFFAIBGNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN7/c1-14(2)28-12-17-5-7-18(8-6-17)19-11-21(27)22(9-15(19)3)30-25-29-13-20(26)24(32-25)31-23-10-16(4)33-34-23/h5-11,13,28H,1,12H2,2-4H3,(H3,29,30,31,32,33,34).
What are the key properties of 5-chloro-2-N-[2-fluoro-5-methyl-4-[4-[(prop-1-en-2-ylamino)methyl]phenyl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
5-chloro-2-N-[2-fluoro-5-methyl-4-[4-[(prop-1-en-2-ylamino)methyl]phenyl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine has a molecular weight of 477.98 g/mol, XLogP of 6.39, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[2-fluoro-5-methyl-4-[4-[(prop-1-en-2-ylamino)methyl]phenyl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 89203216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).