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

C18H22FN9O — CID 25104502

IUPAC4-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)cc(N3CCOCC3)n2)n[nH]1
InChIInChI=1S/C18H22FN9O/c1-11-7-15(27-26-11)24-18-23-14(8-16(25-18)28-3-5-29-6-4-28)22-12(2)17-20-9-13(19)10-21-17/h7-10,12H,3-6H2,1-2H3,(H3,22,23,24,25,26,27)/t12-/m0/s1
InChIKeyFSGWUHMHSBTDLW-LBPRGKRZSA-N
MW399.43 g/mol
LogP2.19
Rot. Bonds6

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

4-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine (PubChem CID 25104502) has the molecular formula C18H22FN9O and a molecular weight of 399.43 g/mol. Its IUPAC name is 4-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine
PubChem CID25104502
Molecular FormulaC18H22FN9O
Molecular Weight399.43 g/mol
Exact Mass399.19
IUPAC Name4-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)cc(N3CCOCC3)n2)n[nH]1
InChIInChI=1S/C18H22FN9O/c1-11-7-15(27-26-11)24-18-23-14(8-16(25-18)28-3-5-29-6-4-28)22-12(2)17-20-9-13(19)10-21-17/h7-10,12H,3-6H2,1-2H3,(H3,22,23,24,25,26,27)/t12-/m0/s1
InChIKeyFSGWUHMHSBTDLW-LBPRGKRZSA-N
XLogP2.19
TPSA116.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine (CID 25104502) is 4-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine is Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)cc(N3CCOCC3)n2)n[nH]1.
What is the InChIKey of 4-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine?
The InChIKey is FSGWUHMHSBTDLW-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H22FN9O/c1-11-7-15(27-26-11)24-18-23-14(8-16(25-18)28-3-5-29-6-4-28)22-12(2)17-20-9-13(19)10-21-17/h7-10,12H,3-6H2,1-2H3,(H3,22,23,24,25,26,27)/t12-/m0/s1.
What are the key properties of 4-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine?
4-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine has a molecular weight of 399.43 g/mol, XLogP of 2.19, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 25104502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).