5-chloro-4-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine

C19H22ClFN8O — CID 25104503

IUPAC5-chloro-4-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)c(Cl)c(N3CCOCC3)n2)n[nH]1
InChIInChI=1S/C19H22ClFN8O/c1-11-9-15(28-27-11)24-19-25-17(23-12(2)14-4-3-13(21)10-22-14)16(20)18(26-19)29-5-7-30-8-6-29/h3-4,9-10,12H,5-8H2,1-2H3,(H3,23,24,25,26,27,28)/t12-/m0/s1
InChIKeyCAVXKRYGYMMNGC-LBPRGKRZSA-N
MW432.89 g/mol
LogP3.45
Rot. Bonds6

About 5-chloro-4-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine

5-chloro-4-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine (PubChem CID 25104503) has the molecular formula C19H22ClFN8O and a molecular weight of 432.89 g/mol. Its IUPAC name is 5-chloro-4-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine
PubChem CID25104503
Molecular FormulaC19H22ClFN8O
Molecular Weight432.89 g/mol
Exact Mass432.16
IUPAC Name5-chloro-4-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)c(Cl)c(N3CCOCC3)n2)n[nH]1
InChIInChI=1S/C19H22ClFN8O/c1-11-9-15(28-27-11)24-19-25-17(23-12(2)14-4-3-13(21)10-22-14)16(20)18(26-19)29-5-7-30-8-6-29/h3-4,9-10,12H,5-8H2,1-2H3,(H3,23,24,25,26,27,28)/t12-/m0/s1
InChIKeyCAVXKRYGYMMNGC-LBPRGKRZSA-N
XLogP3.45
TPSA103.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.89
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine (CID 25104503) is 5-chloro-4-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine is Cc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)c(Cl)c(N3CCOCC3)n2)n[nH]1.
What is the InChIKey of 5-chloro-4-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine?
The InChIKey is CAVXKRYGYMMNGC-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H22ClFN8O/c1-11-9-15(28-27-11)24-19-25-17(23-12(2)14-4-3-13(21)10-22-14)16(20)18(26-19)29-5-7-30-8-6-29/h3-4,9-10,12H,5-8H2,1-2H3,(H3,23,24,25,26,27,28)/t12-/m0/s1.
What are the key properties of 5-chloro-4-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine?
5-chloro-4-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine has a molecular weight of 432.89 g/mol, XLogP of 3.45, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 25104503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).