(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

C52H66F6N12O6 — CID 87106886

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.COc1ncc(N2CCc3ncnc(N[C@H]4CCN(C(=O)C5CCC(OC)CC5)C4)c3C2)cc1C(F)(F)F
InChIInChI=1S/2C26H33F3N6O3/c2*1-37-19-5-3-16(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/h2*11-12,15-17,19H,3-10,13-14H2,1-2H3,(H,31,32,33)/t2*16?,17-,19?/m00/s1
InChIKeyIOSXKVBVHUIUMI-SADDQAHESA-N
MW1069.17 g/mol
LogP7.36
Rot. Bonds12

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 87106886) has the molecular formula C52H66F6N12O6 and a molecular weight of 1069.17 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 CID87106886
Molecular FormulaC52H66F6N12O6
Molecular Weight1069.17 g/mol
Exact Mass1068.51
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.COc1ncc(N2CCc3ncnc(N[C@H]4CCN(C(=O)C5CCC(OC)CC5)C4)c3C2)cc1C(F)(F)F
InChIInChI=1S/2C26H33F3N6O3/c2*1-37-19-5-3-16(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/h2*11-12,15-17,19H,3-10,13-14H2,1-2H3,(H,31,32,33)/t2*16?,17-,19?/m00/s1
InChIKeyIOSXKVBVHUIUMI-SADDQAHESA-N
XLogP7.36
TPSA185.42 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001069.17
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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

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Launch Full Analysis

Related Compounds

[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)pyridin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 66677439
5-[(4-Methoxyphenyl)methyl]-7-(2-methylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
CID 24891882
(2,2-dimethyloxan-4-yl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)pyridin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone
CID 56650204
1-[4-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)pyridin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
CID 56655322
(4-hydroxycyclohexyl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)pyridin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone
CID 57495289
(2,2-dimethyloxan-4-yl)-[(3S)-3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone
CID 57495294
(4-methoxycyclohexyl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)pyridin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone
CID 66677232
5-[(4-Methoxyphenyl)methyl]-7-(2-methylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one
CID 24891883
[3-[[6-[6-methoxy-5-(trifluoromethyl)pyridin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 56655319
1-[4-[3-[[6-[6-methoxy-5-(trifluoromethyl)pyridin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
CID 57495288
(4-hydroxycyclohexyl)-[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 57495290
(4-methoxycyclohexyl)-[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 66686206

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 87106886) 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.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 IOSXKVBVHUIUMI-SADDQAHESA-N. The full InChI is InChI=1S/2C26H33F3N6O3/c2*1-37-19-5-3-16(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/h2*11-12,15-17,19H,3-10,13-14H2,1-2H3,(H,31,32,33)/t2*16?,17-,19?/m00/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 1069.17 g/mol, XLogP of 7.36, 12 rotatable bonds, 2 hydrogen bond donors, and 16 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 87106886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).