5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-[2-(trifluoromethoxy)ethoxy]pyrazol-4-yl]pyrimidin-2-amine

About 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-[2-(trifluoromethoxy)ethoxy]pyrazol-4-yl]pyrimidin-2-amine

5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-[2-(trifluoromethoxy)ethoxy]pyrazol-4-yl]pyrimidin-2-amine (PubChem CID 146446332) has the molecular formula C30H36ClF3N10O4 and a molecular weight of 693.13 g/mol. Its IUPAC name is 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-[2-(trifluoromethoxy)ethoxy]pyrazol-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name	5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-[2-(trifluoromethoxy)ethoxy]pyrazol-4-yl]pyrimidin-2-amine
PubChem CID	146446332
Molecular Formula	C30H36ClF3N10O4
Molecular Weight	693.13 g/mol
Exact Mass	692.26
IUPAC Name	5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-[2-(trifluoromethoxy)ethoxy]pyrazol-4-yl]pyrimidin-2-amine
SMILES	C[C@@H](Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(C4CCC(N5CCOCC5)CC4)nc3OCCOC(F)(F)F)nc2)ccc1Cl
InChI	InChI=1S/C30H36ClF3N10O4/c1-20(17-43-19-37-40-41-43)48-27-14-21(2-7-25(27)31)22-15-35-29(36-16-22)38-26-18-44(39-28(26)46-12-13-47-30(32,33)34)24-5-3-23(4-6-24)42-8-10-45-11-9-42/h2,7,14-16,18-20,23-24H,3-6,8-13,17H2,1H3,(H,35,36,38)/t20-,23?,24?/m0/s1
InChIKey	UPSKXHUMFTUUIB-XOYNAWAESA-N
XLogP	4.92
TPSA	139.39 Å²
H-Bond Donors	1
H-Bond Acceptors	14
Rotatable Bonds	13
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.13
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-[2-(trifluoromethoxy)ethoxy]pyrazol-4-yl]pyrimidin-2-amine?

The IUPAC name of 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-[2-(trifluoromethoxy)ethoxy]pyrazol-4-yl]pyrimidin-2-amine (CID 146446332) is 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-[2-(trifluoromethoxy)ethoxy]pyrazol-4-yl]pyrimidin-2-amine.

What is the SMILES notation for 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-[2-(trifluoromethoxy)ethoxy]pyrazol-4-yl]pyrimidin-2-amine?

The canonical SMILES for 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-[2-(trifluoromethoxy)ethoxy]pyrazol-4-yl]pyrimidin-2-amine is C[C@@H](Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(C4CCC(N5CCOCC5)CC4)nc3OCCOC(F)(F)F)nc2)ccc1Cl.

What is the InChIKey of 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-[2-(trifluoromethoxy)ethoxy]pyrazol-4-yl]pyrimidin-2-amine?

The InChIKey is UPSKXHUMFTUUIB-XOYNAWAESA-N. The full InChI is InChI=1S/C30H36ClF3N10O4/c1-20(17-43-19-37-40-41-43)48-27-14-21(2-7-25(27)31)22-15-35-29(36-16-22)38-26-18-44(39-28(26)46-12-13-47-30(32,33)34)24-5-3-23(4-6-24)42-8-10-45-11-9-42/h2,7,14-16,18-20,23-24H,3-6,8-13,17H2,1H3,(H,35,36,38)/t20-,23?,24?/m0/s1.

What are the key properties of 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-[2-(trifluoromethoxy)ethoxy]pyrazol-4-yl]pyrimidin-2-amine?

5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-[2-(trifluoromethoxy)ethoxy]pyrazol-4-yl]pyrimidin-2-amine has a molecular weight of 693.13 g/mol, XLogP of 4.92, 13 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-[2-(trifluoromethoxy)ethoxy]pyrazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 146446332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).