4-[(2-tert-butyl-4-pyridinyl)amino]-2-[[7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]amino]-N-prop-2-enylpyrimidine-5-carboxamide;molecular hydrogen;hydroiodide

C28H40IN7O — CID 142557203

IUPAC4-[(2-tert-butyl-4-pyridinyl)amino]-2-[[7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]amino]-N-prop-2-enylpyrimidine-5-carboxamide;molecular hydrogen;hydroiodide
SMILESC=CCNC(=O)c1cnc(Nc2ccc3c(c2)CC(NC)CC3)nc1Nc1ccnc(C(C)(C)C)c1.I.[H][H].[H][H]
InChIInChI=1S/C28H35N7O.HI.2H2/c1-6-12-31-26(36)23-17-32-27(34-21-10-8-18-7-9-20(29-5)14-19(18)15-21)35-25(23)33-22-11-13-30-24(16-22)28(2,3)4;;;/h6,8,10-11,13,15-17,20,29H,1,7,9,12,14H2,2-5H3,(H,31,36)(H2,30,32,33,34,35);3*1H
InChIKeyUDVNUTVCZBAWHN-UHFFFAOYSA-N
MW617.58 g/mol
LogP5.76
Rot. Bonds8

About 4-[(2-tert-butyl-4-pyridinyl)amino]-2-[[7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]amino]-N-prop-2-enylpyrimidine-5-carboxamide;molecular hydrogen;hydroiodide

4-[(2-tert-butyl-4-pyridinyl)amino]-2-[[7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]amino]-N-prop-2-enylpyrimidine-5-carboxamide;molecular hydrogen;hydroiodide (PubChem CID 142557203) has the molecular formula C28H40IN7O and a molecular weight of 617.58 g/mol. Its IUPAC name is 4-[(2-tert-butyl-4-pyridinyl)amino]-2-[[7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]amino]-N-prop-2-enylpyrimidine-5-carboxamide;molecular hydrogen;hydroiodide.

Molecular Properties

Compound Name4-[(2-tert-butyl-4-pyridinyl)amino]-2-[[7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]amino]-N-prop-2-enylpyrimidine-5-carboxamide;molecular hydrogen;hydroiodide
PubChem CID142557203
Molecular FormulaC28H40IN7O
Molecular Weight617.58 g/mol
Exact Mass617.23
IUPAC Name4-[(2-tert-butyl-4-pyridinyl)amino]-2-[[7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]amino]-N-prop-2-enylpyrimidine-5-carboxamide;molecular hydrogen;hydroiodide
SMILESC=CCNC(=O)c1cnc(Nc2ccc3c(c2)CC(NC)CC3)nc1Nc1ccnc(C(C)(C)C)c1.I.[H][H].[H][H]
InChIInChI=1S/C28H35N7O.HI.2H2/c1-6-12-31-26(36)23-17-32-27(34-21-10-8-18-7-9-20(29-5)14-19(18)15-21)35-25(23)33-22-11-13-30-24(16-22)28(2,3)4;;;/h6,8,10-11,13,15-17,20,29H,1,7,9,12,14H2,2-5H3,(H,31,36)(H2,30,32,33,34,35);3*1H
InChIKeyUDVNUTVCZBAWHN-UHFFFAOYSA-N
XLogP5.76
TPSA103.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.58
LogP ≤ 55.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[(2-tert-butyl-4-pyridinyl)amino]-2-[[7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]amino]-N-prop-2-enylpyrimidine-5-carboxamide;molecular hydrogen;hydroiodide with MolForge

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Related Compounds

4-[[2-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-pyridinyl]amino]-N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide
CID 142557438
4-[(2-tert-butyl-4-pyridinyl)amino]-N-cyclopropyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
CID 138554164
2-[[2-[[2-(dimethylamino)acetyl]amino]-2,3-dihydro-1H-inden-5-yl]amino]-4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-prop-2-enylpyrimidine-5-carboxamide
CID 142525274
4-[[2-(2-cyanopropan-2-yl)-4-pyridinyl]amino]-N-cyclopropyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide
CID 155709498
4-(4-fluoroanilino)-N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
CID 142557143
4-[(2-tert-butyl-4-pyridinyl)amino]-2-[[2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen
CID 142557730
N-cyclopropyl-4-[[2-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-pyridinyl]amino]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
CID 142557419
4-[(2-tert-butyl-4-pyridinyl)amino]-2-[[2-(methylsulfamoylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-N-propan-2-ylpyrimidine-5-carboxamide
CID 142557150
4-[(2-tert-butyl-4-pyridinyl)amino]-2-[(1,1-dimethyl-2,3-dihydroisoindol-5-yl)amino]-N-propan-2-ylpyrimidine-5-carboxamide
CID 142557639
2-[[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-prop-2-enylpyrimidine-5-carboxamide
CID 142525273
2-[(4,4-difluoro-2-methyl-1,3-dihydroisoquinolin-7-yl)amino]-4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-prop-2-enylpyrimidine-5-carboxamide
CID 137472173
4-[[(3S)-3-hydroxy-3-methyl-1,2-dihydroinden-5-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide
CID 156524074

Frequently Asked Questions

What is the IUPAC name of 4-[(2-tert-butyl-4-pyridinyl)amino]-2-[[7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]amino]-N-prop-2-enylpyrimidine-5-carboxamide;molecular hydrogen;hydroiodide?
The IUPAC name of 4-[(2-tert-butyl-4-pyridinyl)amino]-2-[[7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]amino]-N-prop-2-enylpyrimidine-5-carboxamide;molecular hydrogen;hydroiodide (CID 142557203) is 4-[(2-tert-butyl-4-pyridinyl)amino]-2-[[7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]amino]-N-prop-2-enylpyrimidine-5-carboxamide;molecular hydrogen;hydroiodide.
What is the SMILES notation for 4-[(2-tert-butyl-4-pyridinyl)amino]-2-[[7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]amino]-N-prop-2-enylpyrimidine-5-carboxamide;molecular hydrogen;hydroiodide?
The canonical SMILES for 4-[(2-tert-butyl-4-pyridinyl)amino]-2-[[7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]amino]-N-prop-2-enylpyrimidine-5-carboxamide;molecular hydrogen;hydroiodide is C=CCNC(=O)c1cnc(Nc2ccc3c(c2)CC(NC)CC3)nc1Nc1ccnc(C(C)(C)C)c1.I.[H][H].[H][H].
What is the InChIKey of 4-[(2-tert-butyl-4-pyridinyl)amino]-2-[[7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]amino]-N-prop-2-enylpyrimidine-5-carboxamide;molecular hydrogen;hydroiodide?
The InChIKey is UDVNUTVCZBAWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O.HI.2H2/c1-6-12-31-26(36)23-17-32-27(34-21-10-8-18-7-9-20(29-5)14-19(18)15-21)35-25(23)33-22-11-13-30-24(16-22)28(2,3)4;;;/h6,8,10-11,13,15-17,20,29H,1,7,9,12,14H2,2-5H3,(H,31,36)(H2,30,32,33,34,35);3*1H.
What are the key properties of 4-[(2-tert-butyl-4-pyridinyl)amino]-2-[[7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]amino]-N-prop-2-enylpyrimidine-5-carboxamide;molecular hydrogen;hydroiodide?
4-[(2-tert-butyl-4-pyridinyl)amino]-2-[[7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]amino]-N-prop-2-enylpyrimidine-5-carboxamide;molecular hydrogen;hydroiodide has a molecular weight of 617.58 g/mol, XLogP of 5.76, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-tert-butyl-4-pyridinyl)amino]-2-[[7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]amino]-N-prop-2-enylpyrimidine-5-carboxamide;molecular hydrogen;hydroiodide is sourced from PubChem (CID 142557203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).