2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-N-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

C27H29F6N5O3 — CID 90126822

IUPAC2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-N-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCC1(C)OC[C@H](COc2nc3c(c(NC4C=CC(C(F)(F)F)=CC4)n2)CCN(c2ncccc2C(F)(F)F)CC3)O1
InChIInChI=1S/C27H29F6N5O3/c1-25(2)40-15-18(41-25)14-39-24-36-21-10-13-38(23-20(27(31,32)33)4-3-11-34-23)12-9-19(21)22(37-24)35-17-7-5-16(6-8-17)26(28,29)30/h3-7,11,17-18H,8-10,12-15H2,1-2H3,(H,35,36,37)/t17?,18-/m0/s1
InChIKeyMQBMTGMRMDIFAZ-ZVAWYAOSSA-N
MW585.55 g/mol
LogP5.26
Rot. Bonds6

About 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-N-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-N-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 90126822) has the molecular formula C27H29F6N5O3 and a molecular weight of 585.55 g/mol. Its IUPAC name is 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-N-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-N-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
PubChem CID90126822
Molecular FormulaC27H29F6N5O3
Molecular Weight585.55 g/mol
Exact Mass585.22
IUPAC Name2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-N-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCC1(C)OC[C@H](COc2nc3c(c(NC4C=CC(C(F)(F)F)=CC4)n2)CCN(c2ncccc2C(F)(F)F)CC3)O1
InChIInChI=1S/C27H29F6N5O3/c1-25(2)40-15-18(41-25)14-39-24-36-21-10-13-38(23-20(27(31,32)33)4-3-11-34-23)12-9-19(21)22(37-24)35-17-7-5-16(6-8-17)26(28,29)30/h3-7,11,17-18H,8-10,12-15H2,1-2H3,(H,35,36,37)/t17?,18-/m0/s1
InChIKeyMQBMTGMRMDIFAZ-ZVAWYAOSSA-N
XLogP5.26
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.55
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-N-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-N-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The IUPAC name of 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-N-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 90126822) is 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-N-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-N-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-N-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is CC1(C)OC[C@H](COc2nc3c(c(NC4C=CC(C(F)(F)F)=CC4)n2)CCN(c2ncccc2C(F)(F)F)CC3)O1.
What is the InChIKey of 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-N-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The InChIKey is MQBMTGMRMDIFAZ-ZVAWYAOSSA-N. The full InChI is InChI=1S/C27H29F6N5O3/c1-25(2)40-15-18(41-25)14-39-24-36-21-10-13-38(23-20(27(31,32)33)4-3-11-34-23)12-9-19(21)22(37-24)35-17-7-5-16(6-8-17)26(28,29)30/h3-7,11,17-18H,8-10,12-15H2,1-2H3,(H,35,36,37)/t17?,18-/m0/s1.
What are the key properties of 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-N-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-N-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 585.55 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-N-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 90126822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).