4-[(2R,4S)-4-[2-(3,5-dimethylanilino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methylpiperidine-1-carbonyl]pyridine-2-carboximidamide

C27H32N8O — CID 156640908

IUPAC4-[(2R,4S)-4-[2-(3,5-dimethylanilino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methylpiperidine-1-carbonyl]pyridine-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(C(=O)N2CC[C@H](N3Cc4cnc(Nc5cc(C)cc(C)c5)nc4C3)C[C@H]2C)ccn1
InChIInChI=1S/C27H32N8O/c1-16-8-17(2)10-21(9-16)32-27-31-13-20-14-34(15-24(20)33-27)22-5-7-35(18(3)11-22)26(36)19-4-6-30-23(12-19)25(28)29/h4,6,8-10,12-13,18,22H,5,7,11,14-15H2,1-3H3,(H3,28,29)(H,31,32,33)/t18-,22+/m1/s1
InChIKeyHOGONUIPBGVOJI-GCJKJVERSA-N
MW484.61 g/mol
LogP3.53
Rot. Bonds5

About 4-[(2R,4S)-4-[2-(3,5-dimethylanilino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methylpiperidine-1-carbonyl]pyridine-2-carboximidamide

4-[(2R,4S)-4-[2-(3,5-dimethylanilino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methylpiperidine-1-carbonyl]pyridine-2-carboximidamide (PubChem CID 156640908) has the molecular formula C27H32N8O and a molecular weight of 484.61 g/mol. Its IUPAC name is 4-[(2R,4S)-4-[2-(3,5-dimethylanilino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methylpiperidine-1-carbonyl]pyridine-2-carboximidamide.

Molecular Properties

Compound Name4-[(2R,4S)-4-[2-(3,5-dimethylanilino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methylpiperidine-1-carbonyl]pyridine-2-carboximidamide
PubChem CID156640908
Molecular FormulaC27H32N8O
Molecular Weight484.61 g/mol
Exact Mass484.27
IUPAC Name4-[(2R,4S)-4-[2-(3,5-dimethylanilino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methylpiperidine-1-carbonyl]pyridine-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(C(=O)N2CC[C@H](N3Cc4cnc(Nc5cc(C)cc(C)c5)nc4C3)C[C@H]2C)ccn1
InChIInChI=1S/C27H32N8O/c1-16-8-17(2)10-21(9-16)32-27-31-13-20-14-34(15-24(20)33-27)22-5-7-35(18(3)11-22)26(36)19-4-6-30-23(12-19)25(28)29/h4,6,8-10,12-13,18,22H,5,7,11,14-15H2,1-3H3,(H3,28,29)(H,31,32,33)/t18-,22+/m1/s1
InChIKeyHOGONUIPBGVOJI-GCJKJVERSA-N
XLogP3.53
TPSA124.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.61
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R,4R)-2-methyl-4-[2-[(6-methyl-3-pyridinyl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate;molecular hydrogen
CID 156640875
[4-[2-(3,5-dimethylanilino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidin-1-yl]-(2-methylidene-3H-1,3-benzoxazol-6-yl)methanone
CID 156640697
(3-amino-4-hydrazinylphenyl)-[4-[2-(3,5-dimethylanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-hydroxypiperidin-1-yl]methanone
CID 156640824
(2E)-4-[[6-[(2R,4S)-2-methyl-1-[1-[2-(methylsulfanylamino)-4-pyridinyl]ethenyl]piperidin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]-2-prop-1-en-2-ylpenta-2,4-dienenitrile
CID 156640854
4-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]pyridine-2-carboximidamide
CID 63882044
3,4-dihydro-1H-isoquinolin-2-yl-[2-(3,5-dimethylanilino)pyrimidin-4-yl]methanone
CID 109308124
4-(5-carbamoyl-2-methylpiperidine-1-carbonyl)pyridine-2-carboxylic acid
CID 115730234
4-[(3-morpholin-4-ylpyrrolidin-1-yl)methyl]pyridine-2-carboximidamide
CID 63882045
(4-amino-2-pyridinyl)-(2,4-dimethylpiperidin-1-yl)methanone
CID 62330069
6-[1-[1-(2,3-dihydro-1H-benzotriazol-5-yl)ethenyl]azetidin-3-yl]-N-(5-methyl-3-pyridinyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-amine
CID 156640888
[2-(3,5-dimethylanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109249992
1-[2-(aminomethyl)pyridine-4-carbonyl]-2-methylpiperidine-4-carboxylic acid
CID 106742890

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,4S)-4-[2-(3,5-dimethylanilino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methylpiperidine-1-carbonyl]pyridine-2-carboximidamide?
The IUPAC name of 4-[(2R,4S)-4-[2-(3,5-dimethylanilino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methylpiperidine-1-carbonyl]pyridine-2-carboximidamide (CID 156640908) is 4-[(2R,4S)-4-[2-(3,5-dimethylanilino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methylpiperidine-1-carbonyl]pyridine-2-carboximidamide.
What is the SMILES notation for 4-[(2R,4S)-4-[2-(3,5-dimethylanilino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methylpiperidine-1-carbonyl]pyridine-2-carboximidamide?
The canonical SMILES for 4-[(2R,4S)-4-[2-(3,5-dimethylanilino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methylpiperidine-1-carbonyl]pyridine-2-carboximidamide is [H]/N=C(\N)c1cc(C(=O)N2CC[C@H](N3Cc4cnc(Nc5cc(C)cc(C)c5)nc4C3)C[C@H]2C)ccn1.
What is the InChIKey of 4-[(2R,4S)-4-[2-(3,5-dimethylanilino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methylpiperidine-1-carbonyl]pyridine-2-carboximidamide?
The InChIKey is HOGONUIPBGVOJI-GCJKJVERSA-N. The full InChI is InChI=1S/C27H32N8O/c1-16-8-17(2)10-21(9-16)32-27-31-13-20-14-34(15-24(20)33-27)22-5-7-35(18(3)11-22)26(36)19-4-6-30-23(12-19)25(28)29/h4,6,8-10,12-13,18,22H,5,7,11,14-15H2,1-3H3,(H3,28,29)(H,31,32,33)/t18-,22+/m1/s1.
What are the key properties of 4-[(2R,4S)-4-[2-(3,5-dimethylanilino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methylpiperidine-1-carbonyl]pyridine-2-carboximidamide?
4-[(2R,4S)-4-[2-(3,5-dimethylanilino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methylpiperidine-1-carbonyl]pyridine-2-carboximidamide has a molecular weight of 484.61 g/mol, XLogP of 3.53, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,4S)-4-[2-(3,5-dimethylanilino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methylpiperidine-1-carbonyl]pyridine-2-carboximidamide is sourced from PubChem (CID 156640908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).