4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-(5,6,7,8-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide

C20H26N6O2 — CID 71237646

IUPAC4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-(5,6,7,8-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(NC2CCc3cnccc3C2)nc1N[C@@H]1CCC[C@H](O)C1
InChIInChI=1S/C20H26N6O2/c21-18(28)17-11-23-20(26-19(17)24-14-2-1-3-16(27)9-14)25-15-5-4-13-10-22-7-6-12(13)8-15/h6-7,10-11,14-16,27H,1-5,8-9H2,(H2,21,28)(H2,23,24,25,26)/t14-,15?,16+/m1/s1
InChIKeyFMFIIVMPFJAYIO-TUOGLVOQSA-N
MW382.47 g/mol
LogP1.66
Rot. Bonds5

About 4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-(5,6,7,8-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide

4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-(5,6,7,8-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide (PubChem CID 71237646) has the molecular formula C20H26N6O2 and a molecular weight of 382.47 g/mol. Its IUPAC name is 4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-(5,6,7,8-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-(5,6,7,8-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
PubChem CID71237646
Molecular FormulaC20H26N6O2
Molecular Weight382.47 g/mol
Exact Mass382.21
IUPAC Name4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-(5,6,7,8-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(NC2CCc3cnccc3C2)nc1N[C@@H]1CCC[C@H](O)C1
InChIInChI=1S/C20H26N6O2/c21-18(28)17-11-23-20(26-19(17)24-14-2-1-3-16(27)9-14)25-15-5-4-13-10-22-7-6-12(13)8-15/h6-7,10-11,14-16,27H,1-5,8-9H2,(H2,21,28)(H2,23,24,25,26)/t14-,15?,16+/m1/s1
InChIKeyFMFIIVMPFJAYIO-TUOGLVOQSA-N
XLogP1.66
TPSA126.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 51.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-(5,6,7,8-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide?
The IUPAC name of 4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-(5,6,7,8-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide (CID 71237646) is 4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-(5,6,7,8-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-(5,6,7,8-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-(5,6,7,8-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide is NC(=O)c1cnc(NC2CCc3cnccc3C2)nc1N[C@@H]1CCC[C@H](O)C1.
What is the InChIKey of 4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-(5,6,7,8-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide?
The InChIKey is FMFIIVMPFJAYIO-TUOGLVOQSA-N. The full InChI is InChI=1S/C20H26N6O2/c21-18(28)17-11-23-20(26-19(17)24-14-2-1-3-16(27)9-14)25-15-5-4-13-10-22-7-6-12(13)8-15/h6-7,10-11,14-16,27H,1-5,8-9H2,(H2,21,28)(H2,23,24,25,26)/t14-,15?,16+/m1/s1.
What are the key properties of 4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-(5,6,7,8-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide?
4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-(5,6,7,8-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide has a molecular weight of 382.47 g/mol, XLogP of 1.66, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-(5,6,7,8-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 71237646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).