(Z)-[amino-[4-(3-chlorophenyl)-5-[(4-methylcyclohexyl)methyl-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]amino]-6-(methylideneamino)pyrimidin-2-yl]methylidene]carbamic acid

C27H33ClF3N7O2 — CID 144678206

IUPAC(Z)-[amino-[4-(3-chlorophenyl)-5-[(4-methylcyclohexyl)methyl-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]amino]-6-(methylideneamino)pyrimidin-2-yl]methylidene]carbamic acid
SMILESC=Nc1nc(/C(N)=N/C(=O)O)nc(-c2cccc(Cl)c2)c1N(CC1CCC(C)CC1)CN1CCC[C@H]1C(F)(F)F
InChIInChI=1S/C27H33ClF3N7O2/c1-16-8-10-17(11-9-16)14-38(15-37-12-4-7-20(37)27(29,30)31)22-21(18-5-3-6-19(28)13-18)34-25(36-24(22)33-2)23(32)35-26(39)40/h3,5-6,13,16-17,20H,2,4,7-12,14-15H2,1H3,(H2,32,35)(H,39,40)/t16?,17?,20-/m0/s1
InChIKeyWHUJNKRRLSKYLD-UHYCVJNDSA-N
MW580.06 g/mol
LogP6.13
Rot. Bonds8

About (Z)-[amino-[4-(3-chlorophenyl)-5-[(4-methylcyclohexyl)methyl-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]amino]-6-(methylideneamino)pyrimidin-2-yl]methylidene]carbamic acid

(Z)-[amino-[4-(3-chlorophenyl)-5-[(4-methylcyclohexyl)methyl-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]amino]-6-(methylideneamino)pyrimidin-2-yl]methylidene]carbamic acid (PubChem CID 144678206) has the molecular formula C27H33ClF3N7O2 and a molecular weight of 580.06 g/mol. Its IUPAC name is (Z)-[amino-[4-(3-chlorophenyl)-5-[(4-methylcyclohexyl)methyl-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]amino]-6-(methylideneamino)pyrimidin-2-yl]methylidene]carbamic acid.

Molecular Properties

Compound Name(Z)-[amino-[4-(3-chlorophenyl)-5-[(4-methylcyclohexyl)methyl-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]amino]-6-(methylideneamino)pyrimidin-2-yl]methylidene]carbamic acid
PubChem CID144678206
Molecular FormulaC27H33ClF3N7O2
Molecular Weight580.06 g/mol
Exact Mass579.23
IUPAC Name(Z)-[amino-[4-(3-chlorophenyl)-5-[(4-methylcyclohexyl)methyl-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]amino]-6-(methylideneamino)pyrimidin-2-yl]methylidene]carbamic acid
SMILESC=Nc1nc(/C(N)=N/C(=O)O)nc(-c2cccc(Cl)c2)c1N(CC1CCC(C)CC1)CN1CCC[C@H]1C(F)(F)F
InChIInChI=1S/C27H33ClF3N7O2/c1-16-8-10-17(11-9-16)14-38(15-37-12-4-7-20(37)27(29,30)31)22-21(18-5-3-6-19(28)13-18)34-25(36-24(22)33-2)23(32)35-26(39)40/h3,5-6,13,16-17,20H,2,4,7-12,14-15H2,1H3,(H2,32,35)(H,39,40)/t16?,17?,20-/m0/s1
InChIKeyWHUJNKRRLSKYLD-UHYCVJNDSA-N
XLogP6.13
TPSA120.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.06
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-[amino-[4-(3-chlorophenyl)-5-[(4-methylcyclohexyl)methyl-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]amino]-6-(methylideneamino)pyrimidin-2-yl]methylidene]carbamic acid?
The IUPAC name of (Z)-[amino-[4-(3-chlorophenyl)-5-[(4-methylcyclohexyl)methyl-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]amino]-6-(methylideneamino)pyrimidin-2-yl]methylidene]carbamic acid (CID 144678206) is (Z)-[amino-[4-(3-chlorophenyl)-5-[(4-methylcyclohexyl)methyl-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]amino]-6-(methylideneamino)pyrimidin-2-yl]methylidene]carbamic acid.
What is the SMILES notation for (Z)-[amino-[4-(3-chlorophenyl)-5-[(4-methylcyclohexyl)methyl-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]amino]-6-(methylideneamino)pyrimidin-2-yl]methylidene]carbamic acid?
The canonical SMILES for (Z)-[amino-[4-(3-chlorophenyl)-5-[(4-methylcyclohexyl)methyl-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]amino]-6-(methylideneamino)pyrimidin-2-yl]methylidene]carbamic acid is C=Nc1nc(/C(N)=N/C(=O)O)nc(-c2cccc(Cl)c2)c1N(CC1CCC(C)CC1)CN1CCC[C@H]1C(F)(F)F.
What is the InChIKey of (Z)-[amino-[4-(3-chlorophenyl)-5-[(4-methylcyclohexyl)methyl-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]amino]-6-(methylideneamino)pyrimidin-2-yl]methylidene]carbamic acid?
The InChIKey is WHUJNKRRLSKYLD-UHYCVJNDSA-N. The full InChI is InChI=1S/C27H33ClF3N7O2/c1-16-8-10-17(11-9-16)14-38(15-37-12-4-7-20(37)27(29,30)31)22-21(18-5-3-6-19(28)13-18)34-25(36-24(22)33-2)23(32)35-26(39)40/h3,5-6,13,16-17,20H,2,4,7-12,14-15H2,1H3,(H2,32,35)(H,39,40)/t16?,17?,20-/m0/s1.
What are the key properties of (Z)-[amino-[4-(3-chlorophenyl)-5-[(4-methylcyclohexyl)methyl-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]amino]-6-(methylideneamino)pyrimidin-2-yl]methylidene]carbamic acid?
(Z)-[amino-[4-(3-chlorophenyl)-5-[(4-methylcyclohexyl)methyl-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]amino]-6-(methylideneamino)pyrimidin-2-yl]methylidene]carbamic acid has a molecular weight of 580.06 g/mol, XLogP of 6.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[amino-[4-(3-chlorophenyl)-5-[(4-methylcyclohexyl)methyl-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]amino]-6-(methylideneamino)pyrimidin-2-yl]methylidene]carbamic acid is sourced from PubChem (CID 144678206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).