N-[3-[6-[(1R)-2-butylcyclopropyl]-4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]-2-morpholin-4-ylacetamide

C34H37N7O2 — CID 66828704

IUPACN-[3-[6-[(1R)-2-butylcyclopropyl]-4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]-2-morpholin-4-ylacetamide
SMILESCCCCC1C[C@H]1c1ccc2nc(-c3cccc(NC(=O)CN4CCOCC4)c3)nc(Nc3ccc4[nH]ncc4c3)c2c1
InChIInChI=1S/C34H37N7O2/c1-2-3-5-22-18-28(22)23-8-10-31-29(19-23)34(37-27-9-11-30-25(17-27)20-35-40-30)39-33(38-31)24-6-4-7-26(16-24)36-32(42)21-41-12-14-43-15-13-41/h4,6-11,16-17,19-20,22,28H,2-3,5,12-15,18,21H2,1H3,(H,35,40)(H,36,42)(H,37,38,39)/t22?,28-/m1/s1
InChIKeyCJCOJVLJAFVJAR-AALRHGRASA-N
MW575.72 g/mol
LogP6.48
Rot. Bonds10

About N-[3-[6-[(1R)-2-butylcyclopropyl]-4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]-2-morpholin-4-ylacetamide

N-[3-[6-[(1R)-2-butylcyclopropyl]-4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]-2-morpholin-4-ylacetamide (PubChem CID 66828704) has the molecular formula C34H37N7O2 and a molecular weight of 575.72 g/mol. Its IUPAC name is N-[3-[6-[(1R)-2-butylcyclopropyl]-4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]-2-morpholin-4-ylacetamide.

Molecular Properties

Compound NameN-[3-[6-[(1R)-2-butylcyclopropyl]-4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]-2-morpholin-4-ylacetamide
PubChem CID66828704
Molecular FormulaC34H37N7O2
Molecular Weight575.72 g/mol
Exact Mass575.30
IUPAC NameN-[3-[6-[(1R)-2-butylcyclopropyl]-4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]-2-morpholin-4-ylacetamide
SMILESCCCCC1C[C@H]1c1ccc2nc(-c3cccc(NC(=O)CN4CCOCC4)c3)nc(Nc3ccc4[nH]ncc4c3)c2c1
InChIInChI=1S/C34H37N7O2/c1-2-3-5-22-18-28(22)23-8-10-31-29(19-23)34(37-27-9-11-30-25(17-27)20-35-40-30)39-33(38-31)24-6-4-7-26(16-24)36-32(42)21-41-12-14-43-15-13-41/h4,6-11,16-17,19-20,22,28H,2-3,5,12-15,18,21H2,1H3,(H,35,40)(H,36,42)(H,37,38,39)/t22?,28-/m1/s1
InChIKeyCJCOJVLJAFVJAR-AALRHGRASA-N
XLogP6.48
TPSA108.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.72
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]morpholine-4-carboxamide
CID 59361906
N-[2-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]-2-morpholin-4-ylacetamide
CID 59361987
N-[3-[6-[3-(dimethylamino)propoxy]-4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]butanamide
CID 25014425
2-(dimethylamino)-N-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]acetamide
CID 59361917
N-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-2-yl]phenyl]pyridine-3-carboxamide
CID 25011913
ethane;N-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]acetamide
CID 90856959
5-[[6-hydroxy-7-methoxy-2-[3-[(2-morpholin-4-ylacetyl)amino]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylic acid
CID 68790415
N-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]-4-methylpiperazine-1-carboxamide
CID 11950701
tert-butyl 3-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]anilino]-3-oxopropanoate
CID 141159376
[2-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-(2-methoxyethoxy)quinazolin-2-yl]anilino]-1-morpholin-4-yl-2-oxoethyl] 2,2,2-trifluoroacetate
CID 67134725
[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl] butanoate
CID 59361940
tert-butyl 5-[[2-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate
CID 59361937

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[(1R)-2-butylcyclopropyl]-4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]-2-morpholin-4-ylacetamide?
The IUPAC name of N-[3-[6-[(1R)-2-butylcyclopropyl]-4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]-2-morpholin-4-ylacetamide (CID 66828704) is N-[3-[6-[(1R)-2-butylcyclopropyl]-4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]-2-morpholin-4-ylacetamide.
What is the SMILES notation for N-[3-[6-[(1R)-2-butylcyclopropyl]-4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]-2-morpholin-4-ylacetamide?
The canonical SMILES for N-[3-[6-[(1R)-2-butylcyclopropyl]-4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]-2-morpholin-4-ylacetamide is CCCCC1C[C@H]1c1ccc2nc(-c3cccc(NC(=O)CN4CCOCC4)c3)nc(Nc3ccc4[nH]ncc4c3)c2c1.
What is the InChIKey of N-[3-[6-[(1R)-2-butylcyclopropyl]-4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]-2-morpholin-4-ylacetamide?
The InChIKey is CJCOJVLJAFVJAR-AALRHGRASA-N. The full InChI is InChI=1S/C34H37N7O2/c1-2-3-5-22-18-28(22)23-8-10-31-29(19-23)34(37-27-9-11-30-25(17-27)20-35-40-30)39-33(38-31)24-6-4-7-26(16-24)36-32(42)21-41-12-14-43-15-13-41/h4,6-11,16-17,19-20,22,28H,2-3,5,12-15,18,21H2,1H3,(H,35,40)(H,36,42)(H,37,38,39)/t22?,28-/m1/s1.
What are the key properties of N-[3-[6-[(1R)-2-butylcyclopropyl]-4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]-2-morpholin-4-ylacetamide?
N-[3-[6-[(1R)-2-butylcyclopropyl]-4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]-2-morpholin-4-ylacetamide has a molecular weight of 575.72 g/mol, XLogP of 6.48, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-[(1R)-2-butylcyclopropyl]-4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]-2-morpholin-4-ylacetamide is sourced from PubChem (CID 66828704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).