[(2S)-1-[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]pyrrolidin-2-yl]methanol

C25H25F6N7O — CID 58972668

IUPAC[(2S)-1-[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1c1nc2c(c(Nc3ccc(C(F)(F)F)cn3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIInChI=1S/C25H25F6N7O/c26-24(27,28)15-5-6-20(33-13-15)35-21-17-7-11-37(22-18(25(29,30)31)4-1-9-32-22)12-8-19(17)34-23(36-21)38-10-2-3-16(38)14-39/h1,4-6,9,13,16,39H,2-3,7-8,10-12,14H2,(H,33,34,35,36)/t16-/m0/s1
InChIKeyJOZZJNAXUVHLEZ-INIZCTEOSA-N
MW553.51 g/mol
LogP4.61
Rot. Bonds5

About [(2S)-1-[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]pyrrolidin-2-yl]methanol

[(2S)-1-[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]pyrrolidin-2-yl]methanol (PubChem CID 58972668) has the molecular formula C25H25F6N7O and a molecular weight of 553.51 g/mol. Its IUPAC name is [(2S)-1-[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]pyrrolidin-2-yl]methanol
PubChem CID58972668
Molecular FormulaC25H25F6N7O
Molecular Weight553.51 g/mol
Exact Mass553.20
IUPAC Name[(2S)-1-[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1c1nc2c(c(Nc3ccc(C(F)(F)F)cn3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIInChI=1S/C25H25F6N7O/c26-24(27,28)15-5-6-20(33-13-15)35-21-17-7-11-37(22-18(25(29,30)31)4-1-9-32-22)12-8-19(17)34-23(36-21)38-10-2-3-16(38)14-39/h1,4-6,9,13,16,39H,2-3,7-8,10-12,14H2,(H,33,34,35,36)/t16-/m0/s1
InChIKeyJOZZJNAXUVHLEZ-INIZCTEOSA-N
XLogP4.61
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.51
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(2S)-1-[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]pyrrolidin-2-yl]methanol with MolForge

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Related Compounds

[1-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]pyrrolidin-2-yl]methanol;hydrochloride
CID 87872914
N,N,2-trimethyl-2-[4-[[2-(2-methylpyrrolidin-1-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanamide
CID 68951672
2-(1,1-dihydroxy-1,4-thiazinan-4-yl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 24785423
2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 53325771
N,N-dimethyl-1-[4-[[2-(2-methylpyrrolidin-1-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]cyclopropane-1-carboxamide
CID 69010594
2-(3,3-difluoropyrrolidin-1-yl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 24785419
4-[[2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoic acid
CID 58972557
ethane;2-piperazin-1-yl-N-[4-(trifluoromethyl)phenyl]-9-[3-(trifluoromethyl)-2-pyridinyl]-5,6,7,8,10,11-hexahydropyrimido[4,5-d]azonin-4-amine
CID 143545547
2-(methoxymethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 58972615
2-N-methyl-2-N-(1-methylpiperidin-3-yl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
CID 53320373
2-tert-butyl-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 58972728
2-methyl-2-[4-[[2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanenitrile
CID 52941429

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]pyrrolidin-2-yl]methanol (CID 58972668) is [(2S)-1-[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]pyrrolidin-2-yl]methanol is OC[C@@H]1CCCN1c1nc2c(c(Nc3ccc(C(F)(F)F)cn3)n1)CCN(c1ncccc1C(F)(F)F)CC2.
What is the InChIKey of [(2S)-1-[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]pyrrolidin-2-yl]methanol?
The InChIKey is JOZZJNAXUVHLEZ-INIZCTEOSA-N. The full InChI is InChI=1S/C25H25F6N7O/c26-24(27,28)15-5-6-20(33-13-15)35-21-17-7-11-37(22-18(25(29,30)31)4-1-9-32-22)12-8-19(17)34-23(36-21)38-10-2-3-16(38)14-39/h1,4-6,9,13,16,39H,2-3,7-8,10-12,14H2,(H,33,34,35,36)/t16-/m0/s1.
What are the key properties of [(2S)-1-[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]pyrrolidin-2-yl]methanol?
[(2S)-1-[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]pyrrolidin-2-yl]methanol has a molecular weight of 553.51 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 58972668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).