3-amino-2-methyl-6-[6-[3-(methylamino)pyrrolidin-1-yl]pyrido[2,3-d]pyrimidin-2-yl]-4-(methyliminomethyl)phenol

C21H25N7O — CID 170013460

IUPAC3-amino-2-methyl-6-[6-[3-(methylamino)pyrrolidin-1-yl]pyrido[2,3-d]pyrimidin-2-yl]-4-(methyliminomethyl)phenol
SMILESC/N=C/c1cc(-c2ncc3cc(N4CCC(NC)C4)cnc3n2)c(O)c(C)c1N
InChIInChI=1S/C21H25N7O/c1-12-18(22)13(8-23-2)7-17(19(12)29)21-25-9-14-6-16(10-26-20(14)27-21)28-5-4-15(11-28)24-3/h6-10,15,24,29H,4-5,11,22H2,1-3H3/b23-8+
InChIKeyIFFJVYAWGSCYOI-LIMNOBDPSA-N
MW391.48 g/mol
LogP2.13
Rot. Bonds4

About 3-amino-2-methyl-6-[6-[3-(methylamino)pyrrolidin-1-yl]pyrido[2,3-d]pyrimidin-2-yl]-4-(methyliminomethyl)phenol

3-amino-2-methyl-6-[6-[3-(methylamino)pyrrolidin-1-yl]pyrido[2,3-d]pyrimidin-2-yl]-4-(methyliminomethyl)phenol (PubChem CID 170013460) has the molecular formula C21H25N7O and a molecular weight of 391.48 g/mol. Its IUPAC name is 3-amino-2-methyl-6-[6-[3-(methylamino)pyrrolidin-1-yl]pyrido[2,3-d]pyrimidin-2-yl]-4-(methyliminomethyl)phenol.

Molecular Properties

Compound Name3-amino-2-methyl-6-[6-[3-(methylamino)pyrrolidin-1-yl]pyrido[2,3-d]pyrimidin-2-yl]-4-(methyliminomethyl)phenol
PubChem CID170013460
Molecular FormulaC21H25N7O
Molecular Weight391.48 g/mol
Exact Mass391.21
IUPAC Name3-amino-2-methyl-6-[6-[3-(methylamino)pyrrolidin-1-yl]pyrido[2,3-d]pyrimidin-2-yl]-4-(methyliminomethyl)phenol
SMILESC/N=C/c1cc(-c2ncc3cc(N4CCC(NC)C4)cnc3n2)c(O)c(C)c1N
InChIInChI=1S/C21H25N7O/c1-12-18(22)13(8-23-2)7-17(19(12)29)21-25-9-14-6-16(10-26-20(14)27-21)28-5-4-15(11-28)24-3/h6-10,15,24,29H,4-5,11,22H2,1-3H3/b23-8+
InChIKeyIFFJVYAWGSCYOI-LIMNOBDPSA-N
XLogP2.13
TPSA112.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methyl-6-[6-[3-(methylamino)pyrrolidin-1-yl]pyrido[2,3-d]pyrimidin-2-yl]-4-(methyliminomethyl)phenol?
The IUPAC name of 3-amino-2-methyl-6-[6-[3-(methylamino)pyrrolidin-1-yl]pyrido[2,3-d]pyrimidin-2-yl]-4-(methyliminomethyl)phenol (CID 170013460) is 3-amino-2-methyl-6-[6-[3-(methylamino)pyrrolidin-1-yl]pyrido[2,3-d]pyrimidin-2-yl]-4-(methyliminomethyl)phenol.
What is the SMILES notation for 3-amino-2-methyl-6-[6-[3-(methylamino)pyrrolidin-1-yl]pyrido[2,3-d]pyrimidin-2-yl]-4-(methyliminomethyl)phenol?
The canonical SMILES for 3-amino-2-methyl-6-[6-[3-(methylamino)pyrrolidin-1-yl]pyrido[2,3-d]pyrimidin-2-yl]-4-(methyliminomethyl)phenol is C/N=C/c1cc(-c2ncc3cc(N4CCC(NC)C4)cnc3n2)c(O)c(C)c1N.
What is the InChIKey of 3-amino-2-methyl-6-[6-[3-(methylamino)pyrrolidin-1-yl]pyrido[2,3-d]pyrimidin-2-yl]-4-(methyliminomethyl)phenol?
The InChIKey is IFFJVYAWGSCYOI-LIMNOBDPSA-N. The full InChI is InChI=1S/C21H25N7O/c1-12-18(22)13(8-23-2)7-17(19(12)29)21-25-9-14-6-16(10-26-20(14)27-21)28-5-4-15(11-28)24-3/h6-10,15,24,29H,4-5,11,22H2,1-3H3/b23-8+.
What are the key properties of 3-amino-2-methyl-6-[6-[3-(methylamino)pyrrolidin-1-yl]pyrido[2,3-d]pyrimidin-2-yl]-4-(methyliminomethyl)phenol?
3-amino-2-methyl-6-[6-[3-(methylamino)pyrrolidin-1-yl]pyrido[2,3-d]pyrimidin-2-yl]-4-(methyliminomethyl)phenol has a molecular weight of 391.48 g/mol, XLogP of 2.13, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methyl-6-[6-[3-(methylamino)pyrrolidin-1-yl]pyrido[2,3-d]pyrimidin-2-yl]-4-(methyliminomethyl)phenol is sourced from PubChem (CID 170013460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).