N-[4-[4-[(1-amino-3-iminobutylidene)amino]-6-(3-fluoropyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide

C21H23F4N7OS — CID 91297858

IUPACN-[4-[4-[(1-amino-3-iminobutylidene)amino]-6-(3-fluoropyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide
SMILES[H]/N=C(\C)CC(N)=Nc1cc(N2CCC(F)C2)nc(Sc2ccc(NC(=O)CC(F)(F)F)cc2)n1
InChIInChI=1S/C21H23F4N7OS/c1-12(26)8-16(27)29-17-9-18(32-7-6-13(22)11-32)31-20(30-17)34-15-4-2-14(3-5-15)28-19(33)10-21(23,24)25/h2-5,9,13,26H,6-8,10-11H2,1H3,(H,28,33)(H2,27,29,30,31)/b26-12+
InChIKeySDQUGVYMXGGEOK-RPPGKUMJSA-N
MW497.52 g/mol
LogP4.49
Rot. Bonds8

About N-[4-[4-[(1-amino-3-iminobutylidene)amino]-6-(3-fluoropyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide

N-[4-[4-[(1-amino-3-iminobutylidene)amino]-6-(3-fluoropyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide (PubChem CID 91297858) has the molecular formula C21H23F4N7OS and a molecular weight of 497.52 g/mol. Its IUPAC name is N-[4-[4-[(1-amino-3-iminobutylidene)amino]-6-(3-fluoropyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-[4-[4-[(1-amino-3-iminobutylidene)amino]-6-(3-fluoropyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide
PubChem CID91297858
Molecular FormulaC21H23F4N7OS
Molecular Weight497.52 g/mol
Exact Mass497.16
IUPAC NameN-[4-[4-[(1-amino-3-iminobutylidene)amino]-6-(3-fluoropyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide
SMILES[H]/N=C(\C)CC(N)=Nc1cc(N2CCC(F)C2)nc(Sc2ccc(NC(=O)CC(F)(F)F)cc2)n1
InChIInChI=1S/C21H23F4N7OS/c1-12(26)8-16(27)29-17-9-18(32-7-6-13(22)11-32)31-20(30-17)34-15-4-2-14(3-5-15)28-19(33)10-21(23,24)25/h2-5,9,13,26H,6-8,10-11H2,1H3,(H,28,33)(H2,27,29,30,31)/b26-12+
InChIKeySDQUGVYMXGGEOK-RPPGKUMJSA-N
XLogP4.49
TPSA120.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.52
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-[(1-amino-3-iminobutylidene)amino]-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide
CID 90788602
N-[4-[4-[(Z)-[(Z)-1,3-diaminobut-2-enylidene]amino]-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide
CID 59352925
N-[4-[4-(azetidin-1-yl)-6-[[(Z)-1,3-diaminobut-2-enylidene]amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide
CID 171924204
N-[4-[4-[(Z)-[(Z)-1,3-diaminobut-2-enylidene]amino]-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide
CID 59352906
4,4,4-trifluoro-N-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butanamide
CID 25073678
N-[4-[4-[(1-amino-3-iminobutylidene)amino]-6-(azetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-2-chloro-4-phenoxybenzamide
CID 91132401
N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[4-(1-hydroxy-2-methylpropan-2-yl)piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide
CID 158698095
N-[4-[4-[(1-amino-3-iminopropylidene)amino]-6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 123251970
N-[4-(4,6-dichloropyrimidin-2-yl)sulfanylphenyl]-3,3,3-trifluoropropanamide
CID 59352891
N-[4-[4-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide
CID 25073679
N-[4-[4-(azetidin-1-yl)-6-(1,3-diaminobutylideneamino)pyrimidin-2-yl]sulfanylphenyl]-2,5-difluorobenzamide
CID 173497636
N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide
CID 59420712

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(1-amino-3-iminobutylidene)amino]-6-(3-fluoropyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide?
The IUPAC name of N-[4-[4-[(1-amino-3-iminobutylidene)amino]-6-(3-fluoropyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide (CID 91297858) is N-[4-[4-[(1-amino-3-iminobutylidene)amino]-6-(3-fluoropyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-[4-[4-[(1-amino-3-iminobutylidene)amino]-6-(3-fluoropyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide?
The canonical SMILES for N-[4-[4-[(1-amino-3-iminobutylidene)amino]-6-(3-fluoropyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide is [H]/N=C(\C)CC(N)=Nc1cc(N2CCC(F)C2)nc(Sc2ccc(NC(=O)CC(F)(F)F)cc2)n1.
What is the InChIKey of N-[4-[4-[(1-amino-3-iminobutylidene)amino]-6-(3-fluoropyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide?
The InChIKey is SDQUGVYMXGGEOK-RPPGKUMJSA-N. The full InChI is InChI=1S/C21H23F4N7OS/c1-12(26)8-16(27)29-17-9-18(32-7-6-13(22)11-32)31-20(30-17)34-15-4-2-14(3-5-15)28-19(33)10-21(23,24)25/h2-5,9,13,26H,6-8,10-11H2,1H3,(H,28,33)(H2,27,29,30,31)/b26-12+.
What are the key properties of N-[4-[4-[(1-amino-3-iminobutylidene)amino]-6-(3-fluoropyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide?
N-[4-[4-[(1-amino-3-iminobutylidene)amino]-6-(3-fluoropyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide has a molecular weight of 497.52 g/mol, XLogP of 4.49, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(1-amino-3-iminobutylidene)amino]-6-(3-fluoropyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 91297858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).