7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-[(1R,2S)-2-(cyclopropylmethoxy)cyclohexyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C29H41N7O2 — CID 67543181

IUPAC7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-[(1R,2S)-2-(cyclopropylmethoxy)cyclohexyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCN1CCN(c2cc(-c3ccc4c(c3)CN(C(=O)N[C@@H]3CCCC[C@@H]3OCC3CC3)CC4)nc(N)n2)CC1
InChIInChI=1S/C29H41N7O2/c1-34-12-14-35(15-13-34)27-17-25(31-28(30)33-27)22-9-8-21-10-11-36(18-23(21)16-22)29(37)32-24-4-2-3-5-26(24)38-19-20-6-7-20/h8-9,16-17,20,24,26H,2-7,10-15,18-19H2,1H3,(H,32,37)(H2,30,31,33)/t24-,26+/m1/s1
InChIKeyUAUGRJFGMGVQGC-RSXGOPAZSA-N
MW519.69 g/mol
LogP3.28
Rot. Bonds6

About 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-[(1R,2S)-2-(cyclopropylmethoxy)cyclohexyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-[(1R,2S)-2-(cyclopropylmethoxy)cyclohexyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 67543181) has the molecular formula C29H41N7O2 and a molecular weight of 519.69 g/mol. Its IUPAC name is 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-[(1R,2S)-2-(cyclopropylmethoxy)cyclohexyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-[(1R,2S)-2-(cyclopropylmethoxy)cyclohexyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID67543181
Molecular FormulaC29H41N7O2
Molecular Weight519.69 g/mol
Exact Mass519.33
IUPAC Name7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-[(1R,2S)-2-(cyclopropylmethoxy)cyclohexyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCN1CCN(c2cc(-c3ccc4c(c3)CN(C(=O)N[C@@H]3CCCC[C@@H]3OCC3CC3)CC4)nc(N)n2)CC1
InChIInChI=1S/C29H41N7O2/c1-34-12-14-35(15-13-34)27-17-25(31-28(30)33-27)22-9-8-21-10-11-36(18-23(21)16-22)29(37)32-24-4-2-3-5-26(24)38-19-20-6-7-20/h8-9,16-17,20,24,26H,2-7,10-15,18-19H2,1H3,(H,32,37)(H2,30,31,33)/t24-,26+/m1/s1
InChIKeyUAUGRJFGMGVQGC-RSXGOPAZSA-N
XLogP3.28
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.69
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-[(1R,2S)-2-(cyclopropylmethoxy)cyclohexyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-[(1R,2S)-2-(cyclopropylmethoxy)cyclohexyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-[(1R,2S)-2-(cyclopropylmethoxy)cyclohexyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 67543181) is 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-[(1R,2S)-2-(cyclopropylmethoxy)cyclohexyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-[(1R,2S)-2-(cyclopropylmethoxy)cyclohexyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-[(1R,2S)-2-(cyclopropylmethoxy)cyclohexyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is CN1CCN(c2cc(-c3ccc4c(c3)CN(C(=O)N[C@@H]3CCCC[C@@H]3OCC3CC3)CC4)nc(N)n2)CC1.
What is the InChIKey of 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-[(1R,2S)-2-(cyclopropylmethoxy)cyclohexyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is UAUGRJFGMGVQGC-RSXGOPAZSA-N. The full InChI is InChI=1S/C29H41N7O2/c1-34-12-14-35(15-13-34)27-17-25(31-28(30)33-27)22-9-8-21-10-11-36(18-23(21)16-22)29(37)32-24-4-2-3-5-26(24)38-19-20-6-7-20/h8-9,16-17,20,24,26H,2-7,10-15,18-19H2,1H3,(H,32,37)(H2,30,31,33)/t24-,26+/m1/s1.
What are the key properties of 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-[(1R,2S)-2-(cyclopropylmethoxy)cyclohexyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-[(1R,2S)-2-(cyclopropylmethoxy)cyclohexyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 519.69 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-[(1R,2S)-2-(cyclopropylmethoxy)cyclohexyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 67543181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).