2-amino-N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-methylpropanamide

C23H24FN9O — CID 78320039

IUPAC2-amino-N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-methylpropanamide
SMILESCC(C)(N)C(=O)Nc1ccc(Nc2nccc(-c3cnc(N4CC[C@H](F)C4)c(C#N)c3)n2)cn1
InChIInChI=1S/C23H24FN9O/c1-23(2,26)21(34)32-19-4-3-17(12-28-19)30-22-27-7-5-18(31-22)15-9-14(10-25)20(29-11-15)33-8-6-16(24)13-33/h3-5,7,9,11-12,16H,6,8,13,26H2,1-2H3,(H,27,30,31)(H,28,32,34)/t16-/m0/s1
InChIKeyCNTJAHGPHYJIHK-INIZCTEOSA-N
MW461.51 g/mol
LogP2.77
Rot. Bonds6

About 2-amino-N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-methylpropanamide

2-amino-N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-methylpropanamide (PubChem CID 78320039) has the molecular formula C23H24FN9O and a molecular weight of 461.51 g/mol. Its IUPAC name is 2-amino-N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-methylpropanamide.

Molecular Properties

Compound Name2-amino-N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-methylpropanamide
PubChem CID78320039
Molecular FormulaC23H24FN9O
Molecular Weight461.51 g/mol
Exact Mass461.21
IUPAC Name2-amino-N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-methylpropanamide
SMILESCC(C)(N)C(=O)Nc1ccc(Nc2nccc(-c3cnc(N4CC[C@H](F)C4)c(C#N)c3)n2)cn1
InChIInChI=1S/C23H24FN9O/c1-23(2,26)21(34)32-19-4-3-17(12-28-19)30-22-27-7-5-18(31-22)15-9-14(10-25)20(29-11-15)33-8-6-16(24)13-33/h3-5,7,9,11-12,16H,6,8,13,26H2,1-2H3,(H,27,30,31)(H,28,32,34)/t16-/m0/s1
InChIKeyCNTJAHGPHYJIHK-INIZCTEOSA-N
XLogP2.77
TPSA145.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-methylpropanamide?
The IUPAC name of 2-amino-N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-methylpropanamide (CID 78320039) is 2-amino-N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-methylpropanamide.
What is the SMILES notation for 2-amino-N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-methylpropanamide?
The canonical SMILES for 2-amino-N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-methylpropanamide is CC(C)(N)C(=O)Nc1ccc(Nc2nccc(-c3cnc(N4CC[C@H](F)C4)c(C#N)c3)n2)cn1.
What is the InChIKey of 2-amino-N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-methylpropanamide?
The InChIKey is CNTJAHGPHYJIHK-INIZCTEOSA-N. The full InChI is InChI=1S/C23H24FN9O/c1-23(2,26)21(34)32-19-4-3-17(12-28-19)30-22-27-7-5-18(31-22)15-9-14(10-25)20(29-11-15)33-8-6-16(24)13-33/h3-5,7,9,11-12,16H,6,8,13,26H2,1-2H3,(H,27,30,31)(H,28,32,34)/t16-/m0/s1.
What are the key properties of 2-amino-N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-methylpropanamide?
2-amino-N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-methylpropanamide has a molecular weight of 461.51 g/mol, XLogP of 2.77, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-methylpropanamide is sourced from PubChem (CID 78320039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).