3-amino-N-[5-fluoro-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1H-pyrimidin-1-ium-2-ylidene)-3-iminopropanamide

C22H28F2N9O2+ — CID 163715983

IUPAC3-amino-N-[5-fluoro-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1H-pyrimidin-1-ium-2-ylidene)-3-iminopropanamide
SMILES[H]/N=C(\N)C(C(=O)Nc1cncc(F)c1N1CCC(C(=O)N2CCNCC2)CC1)=C1N=CC(F)=C[NH2+]1
InChIInChI=1S/C22H27F2N9O2/c23-14-9-29-20(30-10-14)17(19(25)26)21(34)31-16-12-28-11-15(24)18(16)32-5-1-13(2-6-32)22(35)33-7-3-27-4-8-33/h9-13,27,29H,1-8H2,(H3,25,26)(H,31,34)/p+1
InChIKeyKNJIEIPCLOPCBI-UHFFFAOYSA-O
MW488.52 g/mol
LogP-0.59
Rot. Bonds5

About 3-amino-N-[5-fluoro-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1H-pyrimidin-1-ium-2-ylidene)-3-iminopropanamide

3-amino-N-[5-fluoro-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1H-pyrimidin-1-ium-2-ylidene)-3-iminopropanamide (PubChem CID 163715983) has the molecular formula C22H28F2N9O2+ and a molecular weight of 488.52 g/mol. Its IUPAC name is 3-amino-N-[5-fluoro-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1H-pyrimidin-1-ium-2-ylidene)-3-iminopropanamide.

Molecular Properties

Compound Name3-amino-N-[5-fluoro-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1H-pyrimidin-1-ium-2-ylidene)-3-iminopropanamide
PubChem CID163715983
Molecular FormulaC22H28F2N9O2+
Molecular Weight488.52 g/mol
Exact Mass488.23
IUPAC Name3-amino-N-[5-fluoro-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1H-pyrimidin-1-ium-2-ylidene)-3-iminopropanamide
SMILES[H]/N=C(\N)C(C(=O)Nc1cncc(F)c1N1CCC(C(=O)N2CCNCC2)CC1)=C1N=CC(F)=C[NH2+]1
InChIInChI=1S/C22H27F2N9O2/c23-14-9-29-20(30-10-14)17(19(25)26)21(34)31-16-12-28-11-15(24)18(16)32-5-1-13(2-6-32)22(35)33-7-3-27-4-8-33/h9-13,27,29H,1-8H2,(H3,25,26)(H,31,34)/p+1
InChIKeyKNJIEIPCLOPCBI-UHFFFAOYSA-O
XLogP-0.59
TPSA156.41 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 5-0.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-amino-N-[5-fluoro-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1H-pyrimidin-1-ium-2-ylidene)-3-iminopropanamide with MolForge

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Related Compounds

3,3-diamino-2-(5-chloro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]propanamide
CID 90212076
9-amino-4-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]-1,2-dioxido-6-aza-1,2-diazoniabicyclo[5.2.1]deca-3,5,7(10)-triene-8-carboxamide
CID 163598250
3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-3-nitrosopropanamide
CID 129134507
2-amino-6-chloro-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90200036
2-amino-6-fluoro-N-[5-fluoro-4-[4-(3-piperidin-1-ylazetidine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-6-fluoro-N-[5-fluoro-4-[4-[(3S)-3-pyrrolidin-1-ylpyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-6-fluoro-N-[5-methyl-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-6-fluoro-N-[5-methyl-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 158831334
3-amino-N-[5-fluoro-4-[4-[3-(methoxymethyl)azetidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide
CID 129134656
piperazin-1-yl-(1-pyridin-4-ylpiperidin-4-yl)methanone;trihydrochloride
CID 22721820
2-amino-N-[4-[4-(azetidine-3-carbonyl)piperazin-1-yl]-5-fluoro-3-pyridinyl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 130280280
2-amino-N-[4-[4-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-1-yl]-5-fluoro-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90199659
2-amino-6-fluoro-N-[5-fluoro-4-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90199371
2-amino-6-fluoro-N-[5-fluoro-4-[4-(3-hydroxy-3-methylazetidine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90199563
[1-(3-chloro-5-fluoro-4-pyridinyl)piperidin-4-yl]urea
CID 146145536

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[5-fluoro-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1H-pyrimidin-1-ium-2-ylidene)-3-iminopropanamide?
The IUPAC name of 3-amino-N-[5-fluoro-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1H-pyrimidin-1-ium-2-ylidene)-3-iminopropanamide (CID 163715983) is 3-amino-N-[5-fluoro-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1H-pyrimidin-1-ium-2-ylidene)-3-iminopropanamide.
What is the SMILES notation for 3-amino-N-[5-fluoro-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1H-pyrimidin-1-ium-2-ylidene)-3-iminopropanamide?
The canonical SMILES for 3-amino-N-[5-fluoro-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1H-pyrimidin-1-ium-2-ylidene)-3-iminopropanamide is [H]/N=C(\N)C(C(=O)Nc1cncc(F)c1N1CCC(C(=O)N2CCNCC2)CC1)=C1N=CC(F)=C[NH2+]1.
What is the InChIKey of 3-amino-N-[5-fluoro-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1H-pyrimidin-1-ium-2-ylidene)-3-iminopropanamide?
The InChIKey is KNJIEIPCLOPCBI-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27F2N9O2/c23-14-9-29-20(30-10-14)17(19(25)26)21(34)31-16-12-28-11-15(24)18(16)32-5-1-13(2-6-32)22(35)33-7-3-27-4-8-33/h9-13,27,29H,1-8H2,(H3,25,26)(H,31,34)/p+1.
What are the key properties of 3-amino-N-[5-fluoro-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1H-pyrimidin-1-ium-2-ylidene)-3-iminopropanamide?
3-amino-N-[5-fluoro-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1H-pyrimidin-1-ium-2-ylidene)-3-iminopropanamide has a molecular weight of 488.52 g/mol, XLogP of -0.59, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[5-fluoro-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1H-pyrimidin-1-ium-2-ylidene)-3-iminopropanamide is sourced from PubChem (CID 163715983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).