N-(2-hydroxyethyl)-N-methyl-6-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]spiro[5,8-dihydrobenzo[7]annulene-9,1'-cyclopropane]-3-carboxamide

C27H28N4O2 — CID 139420278

IUPACN-(2-hydroxyethyl)-N-methyl-6-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]spiro[5,8-dihydrobenzo[7]annulene-9,1'-cyclopropane]-3-carboxamide
SMILESCc1ccnc(-c2cnc(C3=CCC4(CC4)c4ccc(C(=O)N(C)CCO)cc4C3)nc2)c1
InChIInChI=1S/C27H28N4O2/c1-18-6-10-28-24(13-18)22-16-29-25(30-17-22)19-5-7-27(8-9-27)23-4-3-20(15-21(23)14-19)26(33)31(2)11-12-32/h3-6,10,13,15-17,32H,7-9,11-12,14H2,1-2H3
InChIKeyWNULSAXLVFJFNJ-UHFFFAOYSA-N
MW440.55 g/mol
LogP3.97
Rot. Bonds5

About N-(2-hydroxyethyl)-N-methyl-6-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]spiro[5,8-dihydrobenzo[7]annulene-9,1'-cyclopropane]-3-carboxamide

N-(2-hydroxyethyl)-N-methyl-6-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]spiro[5,8-dihydrobenzo[7]annulene-9,1'-cyclopropane]-3-carboxamide (PubChem CID 139420278) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-N-methyl-6-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]spiro[5,8-dihydrobenzo[7]annulene-9,1'-cyclopropane]-3-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-N-methyl-6-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]spiro[5,8-dihydrobenzo[7]annulene-9,1'-cyclopropane]-3-carboxamide
PubChem CID139420278
Molecular FormulaC27H28N4O2
Molecular Weight440.55 g/mol
Exact Mass440.22
IUPAC NameN-(2-hydroxyethyl)-N-methyl-6-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]spiro[5,8-dihydrobenzo[7]annulene-9,1'-cyclopropane]-3-carboxamide
SMILESCc1ccnc(-c2cnc(C3=CCC4(CC4)c4ccc(C(=O)N(C)CCO)cc4C3)nc2)c1
InChIInChI=1S/C27H28N4O2/c1-18-6-10-28-24(13-18)22-16-29-25(30-17-22)19-5-7-27(8-9-27)23-4-3-20(15-21(23)14-19)26(33)31(2)11-12-32/h3-6,10,13,15-17,32H,7-9,11-12,14H2,1-2H3
InChIKeyWNULSAXLVFJFNJ-UHFFFAOYSA-N
XLogP3.97
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-hydroxyethyl)-N-methyl-1-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-carboxamide
CID 129282474
N-(2-hydroxyethyl)-N-methyl-1-[5-(4-methylsulfinyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxamide
CID 118660073
N-(2-hydroxyethyl)-N-methyl-1-[5-(4-pyrrolidin-1-yl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxamide
CID 118659985
N-(2-hydroxyethyl)-1-[5-(6-methoxy-2-pyridinyl)pyrimidin-2-yl]-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide
CID 118660060
4-(1-ethylcyclopropyl)-N-(2-hydroxyethyl)-N,3-dimethylbenzamide
CID 139420078
1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide
CID 138403783
N-(2-hydroxyethyl)-N,1-dimethyl-2,3-dihydroindole-5-carboxamide
CID 110485469
N-(2-hydroxyethyl)-N-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 60740767
1-[5-[4-(dimethylamino)-2-pyridinyl]pyrimidin-2-yl]-N,N-dimethylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide
CID 118659927
N-(2-hydroxyethyl)-3-[5-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]pyrimidin-2-yl]-N-methyl-1-methylsulfonylindole-5-carboxamide
CID 137367850
4-(1-ethylcyclopropyl)-3-[[5-(4-ethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide
CID 139420465
N-(2-hydroxyethyl)-N-methyl-2H-benzotriazole-5-carboxamide
CID 60740284

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-N-methyl-6-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]spiro[5,8-dihydrobenzo[7]annulene-9,1'-cyclopropane]-3-carboxamide?
The IUPAC name of N-(2-hydroxyethyl)-N-methyl-6-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]spiro[5,8-dihydrobenzo[7]annulene-9,1'-cyclopropane]-3-carboxamide (CID 139420278) is N-(2-hydroxyethyl)-N-methyl-6-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]spiro[5,8-dihydrobenzo[7]annulene-9,1'-cyclopropane]-3-carboxamide.
What is the SMILES notation for N-(2-hydroxyethyl)-N-methyl-6-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]spiro[5,8-dihydrobenzo[7]annulene-9,1'-cyclopropane]-3-carboxamide?
The canonical SMILES for N-(2-hydroxyethyl)-N-methyl-6-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]spiro[5,8-dihydrobenzo[7]annulene-9,1'-cyclopropane]-3-carboxamide is Cc1ccnc(-c2cnc(C3=CCC4(CC4)c4ccc(C(=O)N(C)CCO)cc4C3)nc2)c1.
What is the InChIKey of N-(2-hydroxyethyl)-N-methyl-6-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]spiro[5,8-dihydrobenzo[7]annulene-9,1'-cyclopropane]-3-carboxamide?
The InChIKey is WNULSAXLVFJFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2/c1-18-6-10-28-24(13-18)22-16-29-25(30-17-22)19-5-7-27(8-9-27)23-4-3-20(15-21(23)14-19)26(33)31(2)11-12-32/h3-6,10,13,15-17,32H,7-9,11-12,14H2,1-2H3.
What are the key properties of N-(2-hydroxyethyl)-N-methyl-6-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]spiro[5,8-dihydrobenzo[7]annulene-9,1'-cyclopropane]-3-carboxamide?
N-(2-hydroxyethyl)-N-methyl-6-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]spiro[5,8-dihydrobenzo[7]annulene-9,1'-cyclopropane]-3-carboxamide has a molecular weight of 440.55 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-N-methyl-6-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]spiro[5,8-dihydrobenzo[7]annulene-9,1'-cyclopropane]-3-carboxamide is sourced from PubChem (CID 139420278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).