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

C22H22FN9O — CID 90369760

IUPAC2-amino-N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]propanamide
SMILESCC(N)C(=O)Nc1ccc(Nc2nccc(-c3cnc(N4CC[C@H](F)C4)c(C#N)c3)n2)cn1
InChIInChI=1S/C22H22FN9O/c1-13(25)21(33)31-19-3-2-17(11-27-19)29-22-26-6-4-18(30-22)15-8-14(9-24)20(28-10-15)32-7-5-16(23)12-32/h2-4,6,8,10-11,13,16H,5,7,12,25H2,1H3,(H,26,29,30)(H,27,31,33)/t13?,16-/m0/s1
InChIKeyGPDRDNWHAYFRDI-VYIIXAMBSA-N
MW447.48 g/mol
LogP2.38
Rot. Bonds6

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

2-amino-N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]propanamide (PubChem CID 90369760) has the molecular formula C22H22FN9O and a molecular weight of 447.48 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]propanamide.

Molecular Properties

Compound Name2-amino-N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]propanamide
PubChem CID90369760
Molecular FormulaC22H22FN9O
Molecular Weight447.48 g/mol
Exact Mass447.19
IUPAC Name2-amino-N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]propanamide
SMILESCC(N)C(=O)Nc1ccc(Nc2nccc(-c3cnc(N4CC[C@H](F)C4)c(C#N)c3)n2)cn1
InChIInChI=1S/C22H22FN9O/c1-13(25)21(33)31-19-3-2-17(11-27-19)29-22-26-6-4-18(30-22)15-8-14(9-24)20(28-10-15)32-7-5-16(23)12-32/h2-4,6,8,10-11,13,16H,5,7,12,25H2,1H3,(H,26,29,30)(H,27,31,33)/t13?,16-/m0/s1
InChIKeyGPDRDNWHAYFRDI-VYIIXAMBSA-N
XLogP2.38
TPSA145.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.48
LogP ≤ 52.38
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]propanamide?
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]propanamide (CID 90369760) is 2-amino-N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]propanamide.
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]propanamide?
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]propanamide is CC(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]propanamide?
The InChIKey is GPDRDNWHAYFRDI-VYIIXAMBSA-N. The full InChI is InChI=1S/C22H22FN9O/c1-13(25)21(33)31-19-3-2-17(11-27-19)29-22-26-6-4-18(30-22)15-8-14(9-24)20(28-10-15)32-7-5-16(23)12-32/h2-4,6,8,10-11,13,16H,5,7,12,25H2,1H3,(H,26,29,30)(H,27,31,33)/t13?,16-/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]propanamide?
2-amino-N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]propanamide has a molecular weight of 447.48 g/mol, XLogP of 2.38, 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]propanamide is sourced from PubChem (CID 90369760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).