[4-[[(3Z)-1-fluorohexa-3,5-dienyl]amino]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-fluoropiperidin-4-yl)methanone

C19H25F2N5O — CID 174329565

IUPAC[4-[[(3Z)-1-fluorohexa-3,5-dienyl]amino]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-fluoropiperidin-4-yl)methanone
SMILESC=C/C=C\CC(F)Nc1nc(C)nc2c1CN(C(=O)C1(F)CCNCC1)C2
InChIInChI=1S/C19H25F2N5O/c1-3-4-5-6-16(20)25-17-14-11-26(12-15(14)23-13(2)24-17)18(27)19(21)7-9-22-10-8-19/h3-5,16,22H,1,6-12H2,2H3,(H,23,24,25)/b5-4-
InChIKeyKDTYEBWIKMWCSD-PLNGDYQASA-N
MW377.44 g/mol
LogP2.56
Rot. Bonds6

About [4-[[(3Z)-1-fluorohexa-3,5-dienyl]amino]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-fluoropiperidin-4-yl)methanone

[4-[[(3Z)-1-fluorohexa-3,5-dienyl]amino]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-fluoropiperidin-4-yl)methanone (PubChem CID 174329565) has the molecular formula C19H25F2N5O and a molecular weight of 377.44 g/mol. Its IUPAC name is [4-[[(3Z)-1-fluorohexa-3,5-dienyl]amino]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-fluoropiperidin-4-yl)methanone.

Molecular Properties

Compound Name[4-[[(3Z)-1-fluorohexa-3,5-dienyl]amino]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-fluoropiperidin-4-yl)methanone
PubChem CID174329565
Molecular FormulaC19H25F2N5O
Molecular Weight377.44 g/mol
Exact Mass377.20
IUPAC Name[4-[[(3Z)-1-fluorohexa-3,5-dienyl]amino]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-fluoropiperidin-4-yl)methanone
SMILESC=C/C=C\CC(F)Nc1nc(C)nc2c1CN(C(=O)C1(F)CCNCC1)C2
InChIInChI=1S/C19H25F2N5O/c1-3-4-5-6-16(20)25-17-14-11-26(12-15(14)23-13(2)24-17)18(27)19(21)7-9-22-10-8-19/h3-5,16,22H,1,6-12H2,2H3,(H,23,24,25)/b5-4-
InChIKeyKDTYEBWIKMWCSD-PLNGDYQASA-N
XLogP2.56
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [4-[[(3Z)-1-fluorohexa-3,5-dienyl]amino]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-fluoropiperidin-4-yl)methanone with MolForge

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Related Compounds

1-[(2S)-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(methylamino)-4-oxobutyl]-3-methyl-2H-pyrrol-5-one
CID 88271311
1-[4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-methylidenepiperazin-1-yl]-2,2,2-trifluoroethanone
CID 156843438
Tert-butyl 4-fluoro-4-[4-(fluoroamino)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]piperidine-1-carboxylate
CID 174329564
2-Methyl-4-pyrrolidin-1-yl-7-(4,4,4-trifluorobutanoyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 56864026
tert-butyl 4-[6-[(2E)-2-ethenylpenta-2,4-dienyl]-2-methyl-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 156843486
1-Cyclopropyl-3-(4-{[(2,6-dimethylpyrimidin-4-yl)amino]methyl}-4-fluoropiperidin-1-yl)pyrrolidin-2-one
CID 175648202
3-(4-{[(2,6-Dimethylpyrimidin-4-yl)amino]methyl}-4-fluoropiperidin-1-yl)-1-(propan-2-yl)pyrrolidin-2-one
CID 175648261
2,2,2-trifluoro-1-[4-(methylamino)-2-pyrrolidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 175662587
(2Z,3E)-5-[4-amino-6-[(E)-4-(dimethylamino)but-2-enoyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-3-fluoro-2-propylidene-N-[(2S)-spiro[2.2]pentan-2-yl]hexa-3,5-dienamide
CID 178750598
1-[[1-[6-(Aminomethyl)-2-methylpyrimidin-4-yl]piperidin-4-yl]methyl]pyrrolidin-2-one
CID 45229806
1-[7-acetyl-2-(dimethylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-N-ethylpyrrolidine-3-carboxamide
CID 56864132
4,7-dimethyl-2-piperazin-1-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 14856013

Frequently Asked Questions

What is the IUPAC name of [4-[[(3Z)-1-fluorohexa-3,5-dienyl]amino]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-fluoropiperidin-4-yl)methanone?
The IUPAC name of [4-[[(3Z)-1-fluorohexa-3,5-dienyl]amino]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-fluoropiperidin-4-yl)methanone (CID 174329565) is [4-[[(3Z)-1-fluorohexa-3,5-dienyl]amino]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-fluoropiperidin-4-yl)methanone.
What is the SMILES notation for [4-[[(3Z)-1-fluorohexa-3,5-dienyl]amino]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-fluoropiperidin-4-yl)methanone?
The canonical SMILES for [4-[[(3Z)-1-fluorohexa-3,5-dienyl]amino]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-fluoropiperidin-4-yl)methanone is C=C/C=C\CC(F)Nc1nc(C)nc2c1CN(C(=O)C1(F)CCNCC1)C2.
What is the InChIKey of [4-[[(3Z)-1-fluorohexa-3,5-dienyl]amino]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-fluoropiperidin-4-yl)methanone?
The InChIKey is KDTYEBWIKMWCSD-PLNGDYQASA-N. The full InChI is InChI=1S/C19H25F2N5O/c1-3-4-5-6-16(20)25-17-14-11-26(12-15(14)23-13(2)24-17)18(27)19(21)7-9-22-10-8-19/h3-5,16,22H,1,6-12H2,2H3,(H,23,24,25)/b5-4-.
What are the key properties of [4-[[(3Z)-1-fluorohexa-3,5-dienyl]amino]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-fluoropiperidin-4-yl)methanone?
[4-[[(3Z)-1-fluorohexa-3,5-dienyl]amino]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-fluoropiperidin-4-yl)methanone has a molecular weight of 377.44 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3Z)-1-fluorohexa-3,5-dienyl]amino]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-fluoropiperidin-4-yl)methanone is sourced from PubChem (CID 174329565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).