N-[3-amino-4-(1-methoxypropan-2-ylamino)-1-methylimino-4-oxobut-2-en-2-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide

C22H28N8O3 — CID 157380036

IUPACN-[3-amino-4-(1-methoxypropan-2-ylamino)-1-methylimino-4-oxobut-2-en-2-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
SMILESC/N=C/C(NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1)=C(N)C(=O)NC(C)COC
InChIInChI=1S/C22H28N8O3/c1-13(11-33-3)27-21(31)19(23)18(10-24-2)30-22(32)20-17(28-15-8-25-12-26-9-15)7-6-16(29-20)14-4-5-14/h6-10,12-14,28H,4-5,11,23H2,1-3H3,(H,27,31)(H,30,32)/b19-18?,24-10+
InChIKeyBDRILAWUAYJZDO-RDGGTYSTSA-N
MW452.52 g/mol
LogP1.24
Rot. Bonds10

About N-[3-amino-4-(1-methoxypropan-2-ylamino)-1-methylimino-4-oxobut-2-en-2-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide

N-[3-amino-4-(1-methoxypropan-2-ylamino)-1-methylimino-4-oxobut-2-en-2-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide (PubChem CID 157380036) has the molecular formula C22H28N8O3 and a molecular weight of 452.52 g/mol. Its IUPAC name is N-[3-amino-4-(1-methoxypropan-2-ylamino)-1-methylimino-4-oxobut-2-en-2-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-amino-4-(1-methoxypropan-2-ylamino)-1-methylimino-4-oxobut-2-en-2-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
PubChem CID157380036
Molecular FormulaC22H28N8O3
Molecular Weight452.52 g/mol
Exact Mass452.23
IUPAC NameN-[3-amino-4-(1-methoxypropan-2-ylamino)-1-methylimino-4-oxobut-2-en-2-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
SMILESC/N=C/C(NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1)=C(N)C(=O)NC(C)COC
InChIInChI=1S/C22H28N8O3/c1-13(11-33-3)27-21(31)19(23)18(10-24-2)30-22(32)20-17(28-15-8-25-12-26-9-15)7-6-16(29-20)14-4-5-14/h6-10,12-14,28H,4-5,11,23H2,1-3H3,(H,27,31)(H,30,32)/b19-18?,24-10+
InChIKeyBDRILAWUAYJZDO-RDGGTYSTSA-N
XLogP1.24
TPSA156.51 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carbonyl]amino]methyl]-1H-pyrazole-5-carboxylate
CID 70099202
methyl 4-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carbonyl]amino]-1-methylpyrazole-3-carboxylate
CID 70099200
6-cyclopropyl-N-(1-methylpyrazol-3-yl)-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
CID 11709781
6-cyclopropyl-N-[1-(2-hydroxyethyl)-3-quinolin-2-ylpyrazol-5-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
CID 53328817
6-cyclopropyl-N-[6-cyclopropyl-2-(methylcarbamoyl)-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 58548335
6-cyclopropyl-N-[1-(2-fluoroethyl)pyrazol-3-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
CID 165415173
6-cyclopropyl-N-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
CID 53329883
6-cyclopropyl-N-[4-[2,3-dihydroxypropyl(methyl)carbamoyl]-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
CID 58548241
N-[1-amino-4-(methylamino)-4-oxo-3-(3,3,3-trifluoropropylimino)but-1-en-2-yl]-6-cyclopropyl-3-(pyrimidin-1-ium-5-ylamino)pyridine-2-carboxamide
CID 163865243
6-cyclopropyl-N-[3-ethyl-1-[(3-methyl-1,2-dihydroimidazol-4-yl)methyl]-4-pyridin-2-yl-2H-pyridin-6-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
CID 163788299
N-[(2S)-1-methoxypropan-2-yl]-4-pyrimidin-5-ylbenzamide
CID 126441503
2-[4-[5-[(4,6-dimethylpyrimidin-2-yl)amino]-2-pyridinyl]piperidin-1-yl]-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 95834221

Frequently Asked Questions

What is the IUPAC name of N-[3-amino-4-(1-methoxypropan-2-ylamino)-1-methylimino-4-oxobut-2-en-2-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide?
The IUPAC name of N-[3-amino-4-(1-methoxypropan-2-ylamino)-1-methylimino-4-oxobut-2-en-2-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide (CID 157380036) is N-[3-amino-4-(1-methoxypropan-2-ylamino)-1-methylimino-4-oxobut-2-en-2-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide.
What is the SMILES notation for N-[3-amino-4-(1-methoxypropan-2-ylamino)-1-methylimino-4-oxobut-2-en-2-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide?
The canonical SMILES for N-[3-amino-4-(1-methoxypropan-2-ylamino)-1-methylimino-4-oxobut-2-en-2-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide is C/N=C/C(NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1)=C(N)C(=O)NC(C)COC.
What is the InChIKey of N-[3-amino-4-(1-methoxypropan-2-ylamino)-1-methylimino-4-oxobut-2-en-2-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide?
The InChIKey is BDRILAWUAYJZDO-RDGGTYSTSA-N. The full InChI is InChI=1S/C22H28N8O3/c1-13(11-33-3)27-21(31)19(23)18(10-24-2)30-22(32)20-17(28-15-8-25-12-26-9-15)7-6-16(29-20)14-4-5-14/h6-10,12-14,28H,4-5,11,23H2,1-3H3,(H,27,31)(H,30,32)/b19-18?,24-10+.
What are the key properties of N-[3-amino-4-(1-methoxypropan-2-ylamino)-1-methylimino-4-oxobut-2-en-2-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide?
N-[3-amino-4-(1-methoxypropan-2-ylamino)-1-methylimino-4-oxobut-2-en-2-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide has a molecular weight of 452.52 g/mol, XLogP of 1.24, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-amino-4-(1-methoxypropan-2-ylamino)-1-methylimino-4-oxobut-2-en-2-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide is sourced from PubChem (CID 157380036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).