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

C18H21F2N9O2 — CID 25104611

IUPAC5-fluoro-4-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-N-(3-methoxy-1H-pyrazol-5-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine
SMILESCOc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)c(F)c(N3CCOCC3)n2)[nH]n1
InChIInChI=1S/C18H21F2N9O2/c1-10(15-21-8-11(19)9-22-15)23-16-14(20)17(29-3-5-31-6-4-29)26-18(25-16)24-12-7-13(30-2)28-27-12/h7-10H,3-6H2,1-2H3,(H3,23,24,25,26,27,28)/t10-/m0/s1
InChIKeyTXSZBYPJUSXOFM-JTQLQIEISA-N
MW433.42 g/mol
LogP2.03
Rot. Bonds7

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

5-fluoro-4-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-N-(3-methoxy-1H-pyrazol-5-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine (PubChem CID 25104611) has the molecular formula C18H21F2N9O2 and a molecular weight of 433.42 g/mol. Its IUPAC name is 5-fluoro-4-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-N-(3-methoxy-1H-pyrazol-5-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-fluoro-4-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-N-(3-methoxy-1H-pyrazol-5-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine
PubChem CID25104611
Molecular FormulaC18H21F2N9O2
Molecular Weight433.42 g/mol
Exact Mass433.18
IUPAC Name5-fluoro-4-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-N-(3-methoxy-1H-pyrazol-5-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine
SMILESCOc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)c(F)c(N3CCOCC3)n2)[nH]n1
InChIInChI=1S/C18H21F2N9O2/c1-10(15-21-8-11(19)9-22-15)23-16-14(20)17(29-3-5-31-6-4-29)26-18(25-16)24-12-7-13(30-2)28-27-12/h7-10H,3-6H2,1-2H3,(H3,23,24,25,26,27,28)/t10-/m0/s1
InChIKeyTXSZBYPJUSXOFM-JTQLQIEISA-N
XLogP2.03
TPSA126.00 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.42
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-N-(3-methoxy-1H-pyrazol-5-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine?
The IUPAC name of 5-fluoro-4-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-N-(3-methoxy-1H-pyrazol-5-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine (CID 25104611) is 5-fluoro-4-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-N-(3-methoxy-1H-pyrazol-5-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-fluoro-4-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-N-(3-methoxy-1H-pyrazol-5-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine?
The canonical SMILES for 5-fluoro-4-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-N-(3-methoxy-1H-pyrazol-5-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine is COc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)c(F)c(N3CCOCC3)n2)[nH]n1.
What is the InChIKey of 5-fluoro-4-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-N-(3-methoxy-1H-pyrazol-5-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine?
The InChIKey is TXSZBYPJUSXOFM-JTQLQIEISA-N. The full InChI is InChI=1S/C18H21F2N9O2/c1-10(15-21-8-11(19)9-22-15)23-16-14(20)17(29-3-5-31-6-4-29)26-18(25-16)24-12-7-13(30-2)28-27-12/h7-10H,3-6H2,1-2H3,(H3,23,24,25,26,27,28)/t10-/m0/s1.
What are the key properties of 5-fluoro-4-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-N-(3-methoxy-1H-pyrazol-5-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine?
5-fluoro-4-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-N-(3-methoxy-1H-pyrazol-5-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine has a molecular weight of 433.42 g/mol, XLogP of 2.03, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-N-(3-methoxy-1H-pyrazol-5-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 25104611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).