(4-methoxycyclohexyl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone

C26H33F3N6O3 — CID 66677232

IUPAC(4-methoxycyclohexyl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone
SMILESCOc1ncc(N2CCc3ncnc(N[C@H]4CCN(C(=O)C5CCC(OC)CC5)C4)c3C2)cc1C(F)(F)F
InChIInChI=1S/C26H33F3N6O3/c1-37-19-5-3-16(4-6-19)25(36)35-9-7-17(13-35)33-23-20-14-34(10-8-22(20)31-15-32-23)18-11-21(26(27,28)29)24(38-2)30-12-18/h11-12,15-17,19H,3-10,13-14H2,1-2H3,(H,31,32,33)/t16?,17-,19?/m0/s1
InChIKeySANCQVDZPVZZRO-HFCFLWKCSA-N
MW534.58 g/mol
LogP3.68
Rot. Bonds6

About (4-methoxycyclohexyl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone

(4-methoxycyclohexyl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone (PubChem CID 66677232) has the molecular formula C26H33F3N6O3 and a molecular weight of 534.58 g/mol. Its IUPAC name is (4-methoxycyclohexyl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-methoxycyclohexyl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone
PubChem CID66677232
Molecular FormulaC26H33F3N6O3
Molecular Weight534.58 g/mol
Exact Mass534.26
IUPAC Name(4-methoxycyclohexyl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone
SMILESCOc1ncc(N2CCc3ncnc(N[C@H]4CCN(C(=O)C5CCC(OC)CC5)C4)c3C2)cc1C(F)(F)F
InChIInChI=1S/C26H33F3N6O3/c1-37-19-5-3-16(4-6-19)25(36)35-9-7-17(13-35)33-23-20-14-34(10-8-22(20)31-15-32-23)18-11-21(26(27,28)29)24(38-2)30-12-18/h11-12,15-17,19H,3-10,13-14H2,1-2H3,(H,31,32,33)/t16?,17-,19?/m0/s1
InChIKeySANCQVDZPVZZRO-HFCFLWKCSA-N
XLogP3.68
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.58
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4-methoxycyclohexyl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-methoxycyclohexyl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone?
The IUPAC name of (4-methoxycyclohexyl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone (CID 66677232) is (4-methoxycyclohexyl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-methoxycyclohexyl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-methoxycyclohexyl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone is COc1ncc(N2CCc3ncnc(N[C@H]4CCN(C(=O)C5CCC(OC)CC5)C4)c3C2)cc1C(F)(F)F.
What is the InChIKey of (4-methoxycyclohexyl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone?
The InChIKey is SANCQVDZPVZZRO-HFCFLWKCSA-N. The full InChI is InChI=1S/C26H33F3N6O3/c1-37-19-5-3-16(4-6-19)25(36)35-9-7-17(13-35)33-23-20-14-34(10-8-22(20)31-15-32-23)18-11-21(26(27,28)29)24(38-2)30-12-18/h11-12,15-17,19H,3-10,13-14H2,1-2H3,(H,31,32,33)/t16?,17-,19?/m0/s1.
What are the key properties of (4-methoxycyclohexyl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone?
(4-methoxycyclohexyl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone has a molecular weight of 534.58 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycyclohexyl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 66677232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).