(Z)-2-[(4R)-7-[6-(2,3-diaminopropylamino)pyrimidin-4-yl]-3,4-dimethyl-7-oxohept-1-en-2-yl]sulfanyl-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]hex-2-enamide

C28H38F3N7O3S — CID 129090962

IUPAC(Z)-2-[(4R)-7-[6-(2,3-diaminopropylamino)pyrimidin-4-yl]-3,4-dimethyl-7-oxohept-1-en-2-yl]sulfanyl-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]hex-2-enamide
SMILESC=C(S/C(=C\CCC)C(=O)Nc1cc(C(F)(F)F)c(O)cn1)C(C)[C@H](C)CCC(=O)c1cc(NCC(N)CN)ncn1
InChIInChI=1S/C28H38F3N7O3S/c1-5-6-7-24(27(41)38-26-10-20(28(29,30)31)23(40)14-35-26)42-18(4)17(3)16(2)8-9-22(39)21-11-25(37-15-36-21)34-13-19(33)12-32/h7,10-11,14-17,19,40H,4-6,8-9,12-13,32-33H2,1-3H3,(H,34,36,37)(H,35,38,41)/b24-7-/t16-,17?,19?/m1/s1
InChIKeyTZZLPSUBTYLXGG-RGQFTURGSA-N
MW609.72 g/mol
LogP5.10
Rot. Bonds16

About (Z)-2-[(4R)-7-[6-(2,3-diaminopropylamino)pyrimidin-4-yl]-3,4-dimethyl-7-oxohept-1-en-2-yl]sulfanyl-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]hex-2-enamide

(Z)-2-[(4R)-7-[6-(2,3-diaminopropylamino)pyrimidin-4-yl]-3,4-dimethyl-7-oxohept-1-en-2-yl]sulfanyl-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]hex-2-enamide (PubChem CID 129090962) has the molecular formula C28H38F3N7O3S and a molecular weight of 609.72 g/mol. Its IUPAC name is (Z)-2-[(4R)-7-[6-(2,3-diaminopropylamino)pyrimidin-4-yl]-3,4-dimethyl-7-oxohept-1-en-2-yl]sulfanyl-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]hex-2-enamide.

Molecular Properties

Compound Name(Z)-2-[(4R)-7-[6-(2,3-diaminopropylamino)pyrimidin-4-yl]-3,4-dimethyl-7-oxohept-1-en-2-yl]sulfanyl-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]hex-2-enamide
PubChem CID129090962
Molecular FormulaC28H38F3N7O3S
Molecular Weight609.72 g/mol
Exact Mass609.27
IUPAC Name(Z)-2-[(4R)-7-[6-(2,3-diaminopropylamino)pyrimidin-4-yl]-3,4-dimethyl-7-oxohept-1-en-2-yl]sulfanyl-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]hex-2-enamide
SMILESC=C(S/C(=C\CCC)C(=O)Nc1cc(C(F)(F)F)c(O)cn1)C(C)[C@H](C)CCC(=O)c1cc(NCC(N)CN)ncn1
InChIInChI=1S/C28H38F3N7O3S/c1-5-6-7-24(27(41)38-26-10-20(28(29,30)31)23(40)14-35-26)42-18(4)17(3)16(2)8-9-22(39)21-11-25(37-15-36-21)34-13-19(33)12-32/h7,10-11,14-17,19,40H,4-6,8-9,12-13,32-33H2,1-3H3,(H,34,36,37)(H,35,38,41)/b24-7-/t16-,17?,19?/m1/s1
InChIKeyTZZLPSUBTYLXGG-RGQFTURGSA-N
XLogP5.10
TPSA169.14 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.72
LogP ≤ 55.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-2-[(4R)-7-[6-(2,3-diaminopropylamino)pyrimidin-4-yl]-3,4-dimethyl-7-oxohept-1-en-2-yl]sulfanyl-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]hex-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(4R)-7-[6-(2,3-diaminopropylamino)pyrimidin-4-yl]-3,4-dimethyl-7-oxohept-1-en-2-yl]sulfanyl-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]hex-2-enamide?
The IUPAC name of (Z)-2-[(4R)-7-[6-(2,3-diaminopropylamino)pyrimidin-4-yl]-3,4-dimethyl-7-oxohept-1-en-2-yl]sulfanyl-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]hex-2-enamide (CID 129090962) is (Z)-2-[(4R)-7-[6-(2,3-diaminopropylamino)pyrimidin-4-yl]-3,4-dimethyl-7-oxohept-1-en-2-yl]sulfanyl-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]hex-2-enamide.
What is the SMILES notation for (Z)-2-[(4R)-7-[6-(2,3-diaminopropylamino)pyrimidin-4-yl]-3,4-dimethyl-7-oxohept-1-en-2-yl]sulfanyl-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]hex-2-enamide?
The canonical SMILES for (Z)-2-[(4R)-7-[6-(2,3-diaminopropylamino)pyrimidin-4-yl]-3,4-dimethyl-7-oxohept-1-en-2-yl]sulfanyl-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]hex-2-enamide is C=C(S/C(=C\CCC)C(=O)Nc1cc(C(F)(F)F)c(O)cn1)C(C)[C@H](C)CCC(=O)c1cc(NCC(N)CN)ncn1.
What is the InChIKey of (Z)-2-[(4R)-7-[6-(2,3-diaminopropylamino)pyrimidin-4-yl]-3,4-dimethyl-7-oxohept-1-en-2-yl]sulfanyl-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]hex-2-enamide?
The InChIKey is TZZLPSUBTYLXGG-RGQFTURGSA-N. The full InChI is InChI=1S/C28H38F3N7O3S/c1-5-6-7-24(27(41)38-26-10-20(28(29,30)31)23(40)14-35-26)42-18(4)17(3)16(2)8-9-22(39)21-11-25(37-15-36-21)34-13-19(33)12-32/h7,10-11,14-17,19,40H,4-6,8-9,12-13,32-33H2,1-3H3,(H,34,36,37)(H,35,38,41)/b24-7-/t16-,17?,19?/m1/s1.
What are the key properties of (Z)-2-[(4R)-7-[6-(2,3-diaminopropylamino)pyrimidin-4-yl]-3,4-dimethyl-7-oxohept-1-en-2-yl]sulfanyl-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]hex-2-enamide?
(Z)-2-[(4R)-7-[6-(2,3-diaminopropylamino)pyrimidin-4-yl]-3,4-dimethyl-7-oxohept-1-en-2-yl]sulfanyl-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]hex-2-enamide has a molecular weight of 609.72 g/mol, XLogP of 5.10, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(4R)-7-[6-(2,3-diaminopropylamino)pyrimidin-4-yl]-3,4-dimethyl-7-oxohept-1-en-2-yl]sulfanyl-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]hex-2-enamide is sourced from PubChem (CID 129090962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).