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

C24H26FN9O — CID 78323834

IUPACN-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-(dimethylamino)propanamide
SMILESCC(C(=O)Nc1ccc(Nc2nccc(-c3cnc(N4CC[C@H](F)C4)c(C#N)c3)n2)cn1)N(C)C
InChIInChI=1S/C24H26FN9O/c1-15(33(2)3)23(35)32-21-5-4-19(13-28-21)30-24-27-8-6-20(31-24)17-10-16(11-26)22(29-12-17)34-9-7-18(25)14-34/h4-6,8,10,12-13,15,18H,7,9,14H2,1-3H3,(H,27,30,31)(H,28,32,35)/t15?,18-/m0/s1
InChIKeyDSZZCMNXPZMQNP-PKHIMPSTSA-N
MW475.53 g/mol
LogP2.99
Rot. Bonds7

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

N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-(dimethylamino)propanamide (PubChem CID 78323834) has the molecular formula C24H26FN9O and a molecular weight of 475.53 g/mol. Its IUPAC name is N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-(dimethylamino)propanamide.

Molecular Properties

Compound NameN-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-(dimethylamino)propanamide
PubChem CID78323834
Molecular FormulaC24H26FN9O
Molecular Weight475.53 g/mol
Exact Mass475.22
IUPAC NameN-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-(dimethylamino)propanamide
SMILESCC(C(=O)Nc1ccc(Nc2nccc(-c3cnc(N4CC[C@H](F)C4)c(C#N)c3)n2)cn1)N(C)C
InChIInChI=1S/C24H26FN9O/c1-15(33(2)3)23(35)32-21-5-4-19(13-28-21)30-24-27-8-6-20(31-24)17-10-16(11-26)22(29-12-17)34-9-7-18(25)14-34/h4-6,8,10,12-13,15,18H,7,9,14H2,1-3H3,(H,27,30,31)(H,28,32,35)/t15?,18-/m0/s1
InChIKeyDSZZCMNXPZMQNP-PKHIMPSTSA-N
XLogP2.99
TPSA122.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-(dimethylamino)propanamide?
The IUPAC name of N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-(dimethylamino)propanamide (CID 78323834) is N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-(dimethylamino)propanamide.
What is the SMILES notation for N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-(dimethylamino)propanamide?
The canonical SMILES for N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-(dimethylamino)propanamide is CC(C(=O)Nc1ccc(Nc2nccc(-c3cnc(N4CC[C@H](F)C4)c(C#N)c3)n2)cn1)N(C)C.
What is the InChIKey of N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-(dimethylamino)propanamide?
The InChIKey is DSZZCMNXPZMQNP-PKHIMPSTSA-N. The full InChI is InChI=1S/C24H26FN9O/c1-15(33(2)3)23(35)32-21-5-4-19(13-28-21)30-24-27-8-6-20(31-24)17-10-16(11-26)22(29-12-17)34-9-7-18(25)14-34/h4-6,8,10,12-13,15,18H,7,9,14H2,1-3H3,(H,27,30,31)(H,28,32,35)/t15?,18-/m0/s1.
What are the key properties of N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-(dimethylamino)propanamide?
N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-(dimethylamino)propanamide has a molecular weight of 475.53 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-(dimethylamino)propanamide is sourced from PubChem (CID 78323834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).