N-[6-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-piperidin-1-yl-3-pyridinyl]prop-2-enamide

C27H29N7O2 — CID 141477762

IUPACN-[6-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-piperidin-1-yl-3-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)nc1N1CCCCC1
InChIInChI=1S/C27H29N7O2/c1-4-24(35)29-21-16-22(26(36-3)32-25(21)34-14-8-5-9-15-34)31-27-28-13-12-20(30-27)19-17-33(2)23-11-7-6-10-18(19)23/h4,6-7,10-13,16-17H,1,5,8-9,14-15H2,2-3H3,(H,29,35)(H,28,30,31)
InChIKeyAADLDPIBLIGNGZ-UHFFFAOYSA-N
MW483.58 g/mol
LogP4.90
Rot. Bonds7

About N-[6-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-piperidin-1-yl-3-pyridinyl]prop-2-enamide

N-[6-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-piperidin-1-yl-3-pyridinyl]prop-2-enamide (PubChem CID 141477762) has the molecular formula C27H29N7O2 and a molecular weight of 483.58 g/mol. Its IUPAC name is N-[6-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-piperidin-1-yl-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound NameN-[6-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-piperidin-1-yl-3-pyridinyl]prop-2-enamide
PubChem CID141477762
Molecular FormulaC27H29N7O2
Molecular Weight483.58 g/mol
Exact Mass483.24
IUPAC NameN-[6-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-piperidin-1-yl-3-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)nc1N1CCCCC1
InChIInChI=1S/C27H29N7O2/c1-4-24(35)29-21-16-22(26(36-3)32-25(21)34-14-8-5-9-15-34)31-27-28-13-12-20(30-27)19-17-33(2)23-11-7-6-10-18(19)23/h4,6-7,10-13,16-17H,1,5,8-9,14-15H2,2-3H3,(H,29,35)(H,28,30,31)
InChIKeyAADLDPIBLIGNGZ-UHFFFAOYSA-N
XLogP4.90
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[3-(azetidin-1-yl)azetidin-1-yl]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 130412658
N-[2-[2-(dimethylamino)ethyl-methylamino]-6-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]prop-2-enamide
CID 118578885
N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide
CID 174839946
N-[2-(2-hydroxyethylamino)-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 171103742
N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enamide
CID 118912901
N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(3-morpholin-4-ylpropoxy)phenyl]prop-2-enamide
CID 118913043
N-[2-[2-[iodo(methyl)amino]ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 147878256
2-[5-methoxy-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]ethyl-methylcarbamic acid
CID 89414732
N-[6-ethoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]prop-2-enamide
CID 118578882
N-[2-[2-(dimethylamino)ethyl-nitrosoamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 175665475
N-[4-methoxy-2-(4-methylpiperazin-1-yl)-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 126667225
CID 145016786
CID 145016786

Frequently Asked Questions

What is the IUPAC name of N-[6-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-piperidin-1-yl-3-pyridinyl]prop-2-enamide?
The IUPAC name of N-[6-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-piperidin-1-yl-3-pyridinyl]prop-2-enamide (CID 141477762) is N-[6-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-piperidin-1-yl-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for N-[6-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-piperidin-1-yl-3-pyridinyl]prop-2-enamide?
The canonical SMILES for N-[6-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-piperidin-1-yl-3-pyridinyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)nc1N1CCCCC1.
What is the InChIKey of N-[6-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-piperidin-1-yl-3-pyridinyl]prop-2-enamide?
The InChIKey is AADLDPIBLIGNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O2/c1-4-24(35)29-21-16-22(26(36-3)32-25(21)34-14-8-5-9-15-34)31-27-28-13-12-20(30-27)19-17-33(2)23-11-7-6-10-18(19)23/h4,6-7,10-13,16-17H,1,5,8-9,14-15H2,2-3H3,(H,29,35)(H,28,30,31).
What are the key properties of N-[6-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-piperidin-1-yl-3-pyridinyl]prop-2-enamide?
N-[6-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-piperidin-1-yl-3-pyridinyl]prop-2-enamide has a molecular weight of 483.58 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-piperidin-1-yl-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 141477762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).