N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-prop-2-enoyl-3,4-dihydro-1H-isoquinoline-6-carboxamide

C29H26N6O2 — CID 25125224

IUPACN-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-prop-2-enoyl-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESC=CC(=O)N1CCc2cc(C(=O)Nc3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)ccc2C1
InChIInChI=1S/C29H26N6O2/c1-3-27(36)35-14-11-20-15-21(7-8-23(20)18-35)28(37)32-24-9-6-19(2)26(16-24)34-29-31-13-10-25(33-29)22-5-4-12-30-17-22/h3-10,12-13,15-17H,1,11,14,18H2,2H3,(H,32,37)(H,31,33,34)
InChIKeyPUEYPRPLOZAKPF-UHFFFAOYSA-N
MW490.57 g/mol
LogP4.91
Rot. Bonds6

About N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-prop-2-enoyl-3,4-dihydro-1H-isoquinoline-6-carboxamide

N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-prop-2-enoyl-3,4-dihydro-1H-isoquinoline-6-carboxamide (PubChem CID 25125224) has the molecular formula C29H26N6O2 and a molecular weight of 490.57 g/mol. Its IUPAC name is N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-prop-2-enoyl-3,4-dihydro-1H-isoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-prop-2-enoyl-3,4-dihydro-1H-isoquinoline-6-carboxamide
PubChem CID25125224
Molecular FormulaC29H26N6O2
Molecular Weight490.57 g/mol
Exact Mass490.21
IUPAC NameN-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-prop-2-enoyl-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESC=CC(=O)N1CCc2cc(C(=O)Nc3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)ccc2C1
InChIInChI=1S/C29H26N6O2/c1-3-27(36)35-14-11-20-15-21(7-8-23(20)18-35)28(37)32-24-9-6-19(2)26(16-24)34-29-31-13-10-25(33-29)22-5-4-12-30-17-22/h3-10,12-13,15-17H,1,11,14,18H2,2H3,(H,32,37)(H,31,33,34)
InChIKeyPUEYPRPLOZAKPF-UHFFFAOYSA-N
XLogP4.91
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.57
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-prop-2-enoyl-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The IUPAC name of N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-prop-2-enoyl-3,4-dihydro-1H-isoquinoline-6-carboxamide (CID 25125224) is N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-prop-2-enoyl-3,4-dihydro-1H-isoquinoline-6-carboxamide.
What is the SMILES notation for N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-prop-2-enoyl-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The canonical SMILES for N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-prop-2-enoyl-3,4-dihydro-1H-isoquinoline-6-carboxamide is C=CC(=O)N1CCc2cc(C(=O)Nc3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)ccc2C1.
What is the InChIKey of N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-prop-2-enoyl-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The InChIKey is PUEYPRPLOZAKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O2/c1-3-27(36)35-14-11-20-15-21(7-8-23(20)18-35)28(37)32-24-9-6-19(2)26(16-24)34-29-31-13-10-25(33-29)22-5-4-12-30-17-22/h3-10,12-13,15-17H,1,11,14,18H2,2H3,(H,32,37)(H,31,33,34).
What are the key properties of N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-prop-2-enoyl-3,4-dihydro-1H-isoquinoline-6-carboxamide?
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-prop-2-enoyl-3,4-dihydro-1H-isoquinoline-6-carboxamide has a molecular weight of 490.57 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-prop-2-enoyl-3,4-dihydro-1H-isoquinoline-6-carboxamide is sourced from PubChem (CID 25125224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).