N-[6-[(2-phenylmethoxy-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]prop-2-enamide

C26H25N7O2 — CID 141494037

IUPACN-[6-[(2-phenylmethoxy-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2cc3c(N4CCCC4)nc(OCc4ccccc4)nc3cn2)n1
InChIInChI=1S/C26H25N7O2/c1-2-24(34)31-22-12-8-11-21(29-22)30-23-15-19-20(16-27-23)28-26(32-25(19)33-13-6-7-14-33)35-17-18-9-4-3-5-10-18/h2-5,8-12,15-16H,1,6-7,13-14,17H2,(H2,27,29,30,31,34)
InChIKeyGPJGCIHNRAFMAX-UHFFFAOYSA-N
MW467.53 g/mol
LogP4.47
Rot. Bonds8

About N-[6-[(2-phenylmethoxy-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]prop-2-enamide

N-[6-[(2-phenylmethoxy-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]prop-2-enamide (PubChem CID 141494037) has the molecular formula C26H25N7O2 and a molecular weight of 467.53 g/mol. Its IUPAC name is N-[6-[(2-phenylmethoxy-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]prop-2-enamide.

Molecular Properties

Compound NameN-[6-[(2-phenylmethoxy-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]prop-2-enamide
PubChem CID141494037
Molecular FormulaC26H25N7O2
Molecular Weight467.53 g/mol
Exact Mass467.21
IUPAC NameN-[6-[(2-phenylmethoxy-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2cc3c(N4CCCC4)nc(OCc4ccccc4)nc3cn2)n1
InChIInChI=1S/C26H25N7O2/c1-2-24(34)31-22-12-8-11-21(29-22)30-23-15-19-20(16-27-23)28-26(32-25(19)33-13-6-7-14-33)35-17-18-9-4-3-5-10-18/h2-5,8-12,15-16H,1,6-7,13-14,17H2,(H2,27,29,30,31,34)
InChIKeyGPJGCIHNRAFMAX-UHFFFAOYSA-N
XLogP4.47
TPSA105.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 54.47
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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Frequently Asked Questions

What is the IUPAC name of N-[6-[(2-phenylmethoxy-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]prop-2-enamide?
The IUPAC name of N-[6-[(2-phenylmethoxy-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]prop-2-enamide (CID 141494037) is N-[6-[(2-phenylmethoxy-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]prop-2-enamide.
What is the SMILES notation for N-[6-[(2-phenylmethoxy-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]prop-2-enamide?
The canonical SMILES for N-[6-[(2-phenylmethoxy-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2cc3c(N4CCCC4)nc(OCc4ccccc4)nc3cn2)n1.
What is the InChIKey of N-[6-[(2-phenylmethoxy-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]prop-2-enamide?
The InChIKey is GPJGCIHNRAFMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O2/c1-2-24(34)31-22-12-8-11-21(29-22)30-23-15-19-20(16-27-23)28-26(32-25(19)33-13-6-7-14-33)35-17-18-9-4-3-5-10-18/h2-5,8-12,15-16H,1,6-7,13-14,17H2,(H2,27,29,30,31,34).
What are the key properties of N-[6-[(2-phenylmethoxy-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]prop-2-enamide?
N-[6-[(2-phenylmethoxy-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]prop-2-enamide has a molecular weight of 467.53 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(2-phenylmethoxy-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]prop-2-enamide is sourced from PubChem (CID 141494037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).