N-ethyl-1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]azetidine-3-carboxamide

C22H25FN8O — CID 46866124

IUPACN-ethyl-1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]azetidine-3-carboxamide
SMILESCCNC(=O)C1CN(c2cc(Nc3cnccn3)nc(N[C@@H](C)c3ccc(F)cc3)n2)C1
InChIInChI=1S/C22H25FN8O/c1-3-25-21(32)16-12-31(13-16)20-10-18(28-19-11-24-8-9-26-19)29-22(30-20)27-14(2)15-4-6-17(23)7-5-15/h4-11,14,16H,3,12-13H2,1-2H3,(H,25,32)(H2,26,27,28,29,30)/t14-/m0/s1
InChIKeyYCLQDYNUXDTTRQ-AWEZNQCLSA-N
MW436.50 g/mol
LogP2.89
Rot. Bonds8

About N-ethyl-1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]azetidine-3-carboxamide

N-ethyl-1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]azetidine-3-carboxamide (PubChem CID 46866124) has the molecular formula C22H25FN8O and a molecular weight of 436.50 g/mol. Its IUPAC name is N-ethyl-1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]azetidine-3-carboxamide.

Molecular Properties

Compound NameN-ethyl-1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]azetidine-3-carboxamide
PubChem CID46866124
Molecular FormulaC22H25FN8O
Molecular Weight436.50 g/mol
Exact Mass436.21
IUPAC NameN-ethyl-1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]azetidine-3-carboxamide
SMILESCCNC(=O)C1CN(c2cc(Nc3cnccn3)nc(N[C@@H](C)c3ccc(F)cc3)n2)C1
InChIInChI=1S/C22H25FN8O/c1-3-25-21(32)16-12-31(13-16)20-10-18(28-19-11-24-8-9-26-19)29-22(30-20)27-14(2)15-4-6-17(23)7-5-15/h4-11,14,16H,3,12-13H2,1-2H3,(H,25,32)(H2,26,27,28,29,30)/t14-/m0/s1
InChIKeyYCLQDYNUXDTTRQ-AWEZNQCLSA-N
XLogP2.89
TPSA107.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]azetidine-3-carboxamide?
The IUPAC name of N-ethyl-1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]azetidine-3-carboxamide (CID 46866124) is N-ethyl-1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]azetidine-3-carboxamide.
What is the SMILES notation for N-ethyl-1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]azetidine-3-carboxamide?
The canonical SMILES for N-ethyl-1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]azetidine-3-carboxamide is CCNC(=O)C1CN(c2cc(Nc3cnccn3)nc(N[C@@H](C)c3ccc(F)cc3)n2)C1.
What is the InChIKey of N-ethyl-1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]azetidine-3-carboxamide?
The InChIKey is YCLQDYNUXDTTRQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H25FN8O/c1-3-25-21(32)16-12-31(13-16)20-10-18(28-19-11-24-8-9-26-19)29-22(30-20)27-14(2)15-4-6-17(23)7-5-15/h4-11,14,16H,3,12-13H2,1-2H3,(H,25,32)(H2,26,27,28,29,30)/t14-/m0/s1.
What are the key properties of N-ethyl-1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]azetidine-3-carboxamide?
N-ethyl-1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]azetidine-3-carboxamide has a molecular weight of 436.50 g/mol, XLogP of 2.89, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]azetidine-3-carboxamide is sourced from PubChem (CID 46866124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).