4-cyclopentyl-N-[(1R,4S)-4-hydroxycyclooctyl]-2-(2-morpholin-4-ylethylamino)pyrimidine-5-carboxamide;methane

C26H47N5O3 — CID 173027031

IUPAC4-cyclopentyl-N-[(1R,4S)-4-hydroxycyclooctyl]-2-(2-morpholin-4-ylethylamino)pyrimidine-5-carboxamide;methane
SMILESC.C.O=C(N[C@@H]1CCCC[C@H](O)CC1)c1cnc(NCCN2CCOCC2)nc1C1CCCC1
InChIInChI=1S/C24H39N5O3.2CH4/c30-20-8-4-3-7-19(9-10-20)27-23(31)21-17-26-24(28-22(21)18-5-1-2-6-18)25-11-12-29-13-15-32-16-14-29;;/h17-20,30H,1-16H2,(H,27,31)(H,25,26,28);2*1H4/t19-,20+;;/m1../s1
InChIKeyKTMREAMUVPOUHS-AAYDIPMQSA-N
MW477.69 g/mol
LogP3.96
Rot. Bonds7

About 4-cyclopentyl-N-[(1R,4S)-4-hydroxycyclooctyl]-2-(2-morpholin-4-ylethylamino)pyrimidine-5-carboxamide;methane

4-cyclopentyl-N-[(1R,4S)-4-hydroxycyclooctyl]-2-(2-morpholin-4-ylethylamino)pyrimidine-5-carboxamide;methane (PubChem CID 173027031) has the molecular formula C26H47N5O3 and a molecular weight of 477.69 g/mol. Its IUPAC name is 4-cyclopentyl-N-[(1R,4S)-4-hydroxycyclooctyl]-2-(2-morpholin-4-ylethylamino)pyrimidine-5-carboxamide;methane.

Molecular Properties

Compound Name4-cyclopentyl-N-[(1R,4S)-4-hydroxycyclooctyl]-2-(2-morpholin-4-ylethylamino)pyrimidine-5-carboxamide;methane
PubChem CID173027031
Molecular FormulaC26H47N5O3
Molecular Weight477.69 g/mol
Exact Mass477.37
IUPAC Name4-cyclopentyl-N-[(1R,4S)-4-hydroxycyclooctyl]-2-(2-morpholin-4-ylethylamino)pyrimidine-5-carboxamide;methane
SMILESC.C.O=C(N[C@@H]1CCCC[C@H](O)CC1)c1cnc(NCCN2CCOCC2)nc1C1CCCC1
InChIInChI=1S/C24H39N5O3.2CH4/c30-20-8-4-3-7-19(9-10-20)27-23(31)21-17-26-24(28-22(21)18-5-1-2-6-18)25-11-12-29-13-15-32-16-14-29;;/h17-20,30H,1-16H2,(H,27,31)(H,25,26,28);2*1H4/t19-,20+;;/m1../s1
InChIKeyKTMREAMUVPOUHS-AAYDIPMQSA-N
XLogP3.96
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.69
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyl-N-[(1R,4S)-4-hydroxycyclooctyl]-2-(2-morpholin-4-ylethylamino)pyrimidine-5-carboxamide;methane?
The IUPAC name of 4-cyclopentyl-N-[(1R,4S)-4-hydroxycyclooctyl]-2-(2-morpholin-4-ylethylamino)pyrimidine-5-carboxamide;methane (CID 173027031) is 4-cyclopentyl-N-[(1R,4S)-4-hydroxycyclooctyl]-2-(2-morpholin-4-ylethylamino)pyrimidine-5-carboxamide;methane.
What is the SMILES notation for 4-cyclopentyl-N-[(1R,4S)-4-hydroxycyclooctyl]-2-(2-morpholin-4-ylethylamino)pyrimidine-5-carboxamide;methane?
The canonical SMILES for 4-cyclopentyl-N-[(1R,4S)-4-hydroxycyclooctyl]-2-(2-morpholin-4-ylethylamino)pyrimidine-5-carboxamide;methane is C.C.O=C(N[C@@H]1CCCC[C@H](O)CC1)c1cnc(NCCN2CCOCC2)nc1C1CCCC1.
What is the InChIKey of 4-cyclopentyl-N-[(1R,4S)-4-hydroxycyclooctyl]-2-(2-morpholin-4-ylethylamino)pyrimidine-5-carboxamide;methane?
The InChIKey is KTMREAMUVPOUHS-AAYDIPMQSA-N. The full InChI is InChI=1S/C24H39N5O3.2CH4/c30-20-8-4-3-7-19(9-10-20)27-23(31)21-17-26-24(28-22(21)18-5-1-2-6-18)25-11-12-29-13-15-32-16-14-29;;/h17-20,30H,1-16H2,(H,27,31)(H,25,26,28);2*1H4/t19-,20+;;/m1../s1.
What are the key properties of 4-cyclopentyl-N-[(1R,4S)-4-hydroxycyclooctyl]-2-(2-morpholin-4-ylethylamino)pyrimidine-5-carboxamide;methane?
4-cyclopentyl-N-[(1R,4S)-4-hydroxycyclooctyl]-2-(2-morpholin-4-ylethylamino)pyrimidine-5-carboxamide;methane has a molecular weight of 477.69 g/mol, XLogP of 3.96, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-N-[(1R,4S)-4-hydroxycyclooctyl]-2-(2-morpholin-4-ylethylamino)pyrimidine-5-carboxamide;methane is sourced from PubChem (CID 173027031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).