N-[(7R)-4-amino-6-methyl-5-(4-phenoxyphenyl)-7,8-dihydro-6H-pyrimido[5,4-b]pyrrolizin-7-yl]prop-2-enamide

C25H23N5O2 — CID 134551054

IUPACN-[(7R)-4-amino-6-methyl-5-(4-phenoxyphenyl)-7,8-dihydro-6H-pyrimido[5,4-b]pyrrolizin-7-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1Cn2c(c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1C
InChIInChI=1S/C25H23N5O2/c1-3-20(31)29-19-13-30-23(15(19)2)21(22-24(26)27-14-28-25(22)30)16-9-11-18(12-10-16)32-17-7-5-4-6-8-17/h3-12,14-15,19H,1,13H2,2H3,(H,29,31)(H2,26,27,28)/t15?,19-/m0/s1
InChIKeyXWIGPUZOONNXOX-FUBQLUNQSA-N
MW425.49 g/mol
LogP4.26
Rot. Bonds5

About N-[(7R)-4-amino-6-methyl-5-(4-phenoxyphenyl)-7,8-dihydro-6H-pyrimido[5,4-b]pyrrolizin-7-yl]prop-2-enamide

N-[(7R)-4-amino-6-methyl-5-(4-phenoxyphenyl)-7,8-dihydro-6H-pyrimido[5,4-b]pyrrolizin-7-yl]prop-2-enamide (PubChem CID 134551054) has the molecular formula C25H23N5O2 and a molecular weight of 425.49 g/mol. Its IUPAC name is N-[(7R)-4-amino-6-methyl-5-(4-phenoxyphenyl)-7,8-dihydro-6H-pyrimido[5,4-b]pyrrolizin-7-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(7R)-4-amino-6-methyl-5-(4-phenoxyphenyl)-7,8-dihydro-6H-pyrimido[5,4-b]pyrrolizin-7-yl]prop-2-enamide
PubChem CID134551054
Molecular FormulaC25H23N5O2
Molecular Weight425.49 g/mol
Exact Mass425.19
IUPAC NameN-[(7R)-4-amino-6-methyl-5-(4-phenoxyphenyl)-7,8-dihydro-6H-pyrimido[5,4-b]pyrrolizin-7-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1Cn2c(c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1C
InChIInChI=1S/C25H23N5O2/c1-3-20(31)29-19-13-30-23(15(19)2)21(22-24(26)27-14-28-25(22)30)16-9-11-18(12-10-16)32-17-7-5-4-6-8-17/h3-12,14-15,19H,1,13H2,2H3,(H,29,31)(H2,26,27,28)/t15?,19-/m0/s1
InChIKeyXWIGPUZOONNXOX-FUBQLUNQSA-N
XLogP4.26
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(7R)-4-amino-6-methyl-5-(4-phenoxyphenyl)-7,8-dihydro-6H-pyrimido[5,4-b]pyrrolizin-7-yl]prop-2-enamide with MolForge

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Related Compounds

N-[(1S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclopentyl]prop-2-enamide
CID 129133289
N-[3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclopentyl]prop-2-enamide
CID 78080160
N-[(1S,3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide
CID 86721764
N-[6-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]spiro[3.3]heptan-2-yl]prop-2-enamide
CID 86721805
8-N-ethenylsulfanyl-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizine-4,8-diamine
CID 142357205
3-[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutan-1-ol
CID 163376647
N-[(2S)-1-[4-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]-1-oxopropan-2-yl]prop-2-enamide
CID 163376351
N-[(1R,2R)-2-[4-amino-7-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]cyclopropyl]prop-2-enamide
CID 155310219
3-[4-amino-6-carbamoyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylic acid
CID 90150392
1-[4-[3-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]pyrrolidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 163376680
bis(1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one);ethane
CID 162227905
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;ethane
CID 160999909

Frequently Asked Questions

What is the IUPAC name of N-[(7R)-4-amino-6-methyl-5-(4-phenoxyphenyl)-7,8-dihydro-6H-pyrimido[5,4-b]pyrrolizin-7-yl]prop-2-enamide?
The IUPAC name of N-[(7R)-4-amino-6-methyl-5-(4-phenoxyphenyl)-7,8-dihydro-6H-pyrimido[5,4-b]pyrrolizin-7-yl]prop-2-enamide (CID 134551054) is N-[(7R)-4-amino-6-methyl-5-(4-phenoxyphenyl)-7,8-dihydro-6H-pyrimido[5,4-b]pyrrolizin-7-yl]prop-2-enamide.
What is the SMILES notation for N-[(7R)-4-amino-6-methyl-5-(4-phenoxyphenyl)-7,8-dihydro-6H-pyrimido[5,4-b]pyrrolizin-7-yl]prop-2-enamide?
The canonical SMILES for N-[(7R)-4-amino-6-methyl-5-(4-phenoxyphenyl)-7,8-dihydro-6H-pyrimido[5,4-b]pyrrolizin-7-yl]prop-2-enamide is C=CC(=O)N[C@H]1Cn2c(c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1C.
What is the InChIKey of N-[(7R)-4-amino-6-methyl-5-(4-phenoxyphenyl)-7,8-dihydro-6H-pyrimido[5,4-b]pyrrolizin-7-yl]prop-2-enamide?
The InChIKey is XWIGPUZOONNXOX-FUBQLUNQSA-N. The full InChI is InChI=1S/C25H23N5O2/c1-3-20(31)29-19-13-30-23(15(19)2)21(22-24(26)27-14-28-25(22)30)16-9-11-18(12-10-16)32-17-7-5-4-6-8-17/h3-12,14-15,19H,1,13H2,2H3,(H,29,31)(H2,26,27,28)/t15?,19-/m0/s1.
What are the key properties of N-[(7R)-4-amino-6-methyl-5-(4-phenoxyphenyl)-7,8-dihydro-6H-pyrimido[5,4-b]pyrrolizin-7-yl]prop-2-enamide?
N-[(7R)-4-amino-6-methyl-5-(4-phenoxyphenyl)-7,8-dihydro-6H-pyrimido[5,4-b]pyrrolizin-7-yl]prop-2-enamide has a molecular weight of 425.49 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7R)-4-amino-6-methyl-5-(4-phenoxyphenyl)-7,8-dihydro-6H-pyrimido[5,4-b]pyrrolizin-7-yl]prop-2-enamide is sourced from PubChem (CID 134551054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).