6-[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-N-(2,4-dimethoxyphenyl)pyrimidin-4-amine

C19H25N5O2 — CID 167955516

IUPAC6-[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-N-(2,4-dimethoxyphenyl)pyrimidin-4-amine
SMILESCOc1ccc(Nc2cc(N3CC[C@@H]4NCC[C@@H]4C3)ncn2)c(OC)c1
InChIInChI=1S/C19H25N5O2/c1-25-14-3-4-16(17(9-14)26-2)23-18-10-19(22-12-21-18)24-8-6-15-13(11-24)5-7-20-15/h3-4,9-10,12-13,15,20H,5-8,11H2,1-2H3,(H,21,22,23)/t13-,15+/m1/s1
InChIKeyUJUACBXZHNEGBN-HIFRSBDPSA-N
MW355.44 g/mol
LogP2.43
Rot. Bonds5

About 6-[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-N-(2,4-dimethoxyphenyl)pyrimidin-4-amine

6-[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-N-(2,4-dimethoxyphenyl)pyrimidin-4-amine (PubChem CID 167955516) has the molecular formula C19H25N5O2 and a molecular weight of 355.44 g/mol. Its IUPAC name is 6-[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-N-(2,4-dimethoxyphenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-N-(2,4-dimethoxyphenyl)pyrimidin-4-amine
PubChem CID167955516
Molecular FormulaC19H25N5O2
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC Name6-[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-N-(2,4-dimethoxyphenyl)pyrimidin-4-amine
SMILESCOc1ccc(Nc2cc(N3CC[C@@H]4NCC[C@@H]4C3)ncn2)c(OC)c1
InChIInChI=1S/C19H25N5O2/c1-25-14-3-4-16(17(9-14)26-2)23-18-10-19(22-12-21-18)24-8-6-15-13(11-24)5-7-20-15/h3-4,9-10,12-13,15,20H,5-8,11H2,1-2H3,(H,21,22,23)/t13-,15+/m1/s1
InChIKeyUJUACBXZHNEGBN-HIFRSBDPSA-N
XLogP2.43
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-N-(2,4-dimethoxyphenyl)pyrimidin-4-amine with MolForge

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Related Compounds

N-(2,4-dimethoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrimidin-4-amine
CID 112856463
4-[6-(2,4-dimethoxyanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112858317
N-(2,4-dimethoxyphenyl)-6-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyrimidin-4-amine
CID 133450786
N-(2,5-dimethoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine
CID 99968422
N-(2,5-dimethoxyphenyl)-6-morpholin-4-ylpyrimidin-4-amine
CID 112857127
4-N-(2,4-dimethoxyphenyl)-6-N-[(1-methylpiperidin-3-yl)methyl]pyrimidine-4,6-diamine
CID 133454545
4-N-(2,4-dimethoxyphenyl)-6-N-(3-methylbutyl)pyrimidine-4,6-diamine
CID 112864033
N-(2,4-dimethoxyphenyl)-3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
CID 95103040
4-[6-(2,4-dimethoxyanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109345811
(3S)-1-[6-(4-methoxyanilino)pyrimidin-4-yl]piperidine-3-carboxylic acid
CID 99975929
4-N-(2,4-dimethoxyphenyl)-6-N-pentylpyrimidine-4,6-diamine
CID 112864137
N-(2-methoxyphenyl)-6-morpholin-4-ylpyrimidin-4-amine
CID 112857120

Frequently Asked Questions

What is the IUPAC name of 6-[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-N-(2,4-dimethoxyphenyl)pyrimidin-4-amine?
The IUPAC name of 6-[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-N-(2,4-dimethoxyphenyl)pyrimidin-4-amine (CID 167955516) is 6-[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-N-(2,4-dimethoxyphenyl)pyrimidin-4-amine.
What is the SMILES notation for 6-[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-N-(2,4-dimethoxyphenyl)pyrimidin-4-amine?
The canonical SMILES for 6-[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-N-(2,4-dimethoxyphenyl)pyrimidin-4-amine is COc1ccc(Nc2cc(N3CC[C@@H]4NCC[C@@H]4C3)ncn2)c(OC)c1.
What is the InChIKey of 6-[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-N-(2,4-dimethoxyphenyl)pyrimidin-4-amine?
The InChIKey is UJUACBXZHNEGBN-HIFRSBDPSA-N. The full InChI is InChI=1S/C19H25N5O2/c1-25-14-3-4-16(17(9-14)26-2)23-18-10-19(22-12-21-18)24-8-6-15-13(11-24)5-7-20-15/h3-4,9-10,12-13,15,20H,5-8,11H2,1-2H3,(H,21,22,23)/t13-,15+/m1/s1.
What are the key properties of 6-[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-N-(2,4-dimethoxyphenyl)pyrimidin-4-amine?
6-[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-N-(2,4-dimethoxyphenyl)pyrimidin-4-amine has a molecular weight of 355.44 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-N-(2,4-dimethoxyphenyl)pyrimidin-4-amine is sourced from PubChem (CID 167955516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).