N-but-1-en-2-yl-3-(4-chloro-3-fluorophenyl)-4-prop-1-en-2-yl-1-[[(Z)-prop-1-enyl]sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine

C24H29ClFN3S — CID 155375065

About N-but-1-en-2-yl-3-(4-chloro-3-fluorophenyl)-4-prop-1-en-2-yl-1-[[(Z)-prop-1-enyl]sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine

N-but-1-en-2-yl-3-(4-chloro-3-fluorophenyl)-4-prop-1-en-2-yl-1-[[(Z)-prop-1-enyl]sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine (PubChem CID 155375065) has the molecular formula C24H29ClFN3S and a molecular weight of 446.04 g/mol. Its IUPAC name is N-but-1-en-2-yl-3-(4-chloro-3-fluorophenyl)-4-prop-1-en-2-yl-1-[[(Z)-prop-1-enyl]sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine.

Molecular Properties

• Compound Name: N-but-1-en-2-yl-3-(4-chloro-3-fluorophenyl)-4-prop-1-en-2-yl-1-[[(Z)-prop-1-enyl]sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine
• PubChem CID: 155375065
• Molecular Formula: C24H29ClFN3S
• Molecular Weight: 446.04 g/mol
• Exact Mass: 445.18
• IUPAC Name: N-but-1-en-2-yl-3-(4-chloro-3-fluorophenyl)-4-prop-1-en-2-yl-1-[[(Z)-prop-1-enyl]sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine
• SMILES: C=C(CC)NC1CC2=C(C(=C)C)C(c3ccc(Cl)c(F)c3)N=C(CS/C=C\C)N2C1
• InChI: InChI=1S/C24H29ClFN3S/c1-6-10-30-14-22-28-24(17-8-9-19(25)20(26)11-17)23(15(3)4)21-12-18(13-29(21)22)27-16(5)7-2/h6,8-11,18,24,27H,3,5,7,12-14H2,1-2,4H3/b10-6-
• InChIKey: CCCSVVIJSXLMIM-POHAHGRESA-N
• XLogP: 6.62
• TPSA: 27.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.04
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-but-1-en-2-yl-3-(4-chloro-3-fluorophenyl)-4-prop-1-en-2-yl-1-[[(Z)-prop-1-enyl]sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine?

The IUPAC name of N-but-1-en-2-yl-3-(4-chloro-3-fluorophenyl)-4-prop-1-en-2-yl-1-[[(Z)-prop-1-enyl]sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine (CID 155375065) is N-but-1-en-2-yl-3-(4-chloro-3-fluorophenyl)-4-prop-1-en-2-yl-1-[[(Z)-prop-1-enyl]sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine.

What is the SMILES notation for N-but-1-en-2-yl-3-(4-chloro-3-fluorophenyl)-4-prop-1-en-2-yl-1-[[(Z)-prop-1-enyl]sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine?

The canonical SMILES for N-but-1-en-2-yl-3-(4-chloro-3-fluorophenyl)-4-prop-1-en-2-yl-1-[[(Z)-prop-1-enyl]sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine is C=C(CC)NC1CC2=C(C(=C)C)C(c3ccc(Cl)c(F)c3)N=C(CS/C=C\C)N2C1.

What is the InChIKey of N-but-1-en-2-yl-3-(4-chloro-3-fluorophenyl)-4-prop-1-en-2-yl-1-[[(Z)-prop-1-enyl]sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine?

The InChIKey is CCCSVVIJSXLMIM-POHAHGRESA-N. The full InChI is InChI=1S/C24H29ClFN3S/c1-6-10-30-14-22-28-24(17-8-9-19(25)20(26)11-17)23(15(3)4)21-12-18(13-29(21)22)27-16(5)7-2/h6,8-11,18,24,27H,3,5,7,12-14H2,1-2,4H3/b10-6-.

What are the key properties of N-but-1-en-2-yl-3-(4-chloro-3-fluorophenyl)-4-prop-1-en-2-yl-1-[[(Z)-prop-1-enyl]sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine?

N-but-1-en-2-yl-3-(4-chloro-3-fluorophenyl)-4-prop-1-en-2-yl-1-[[(Z)-prop-1-enyl]sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine has a molecular weight of 446.04 g/mol, XLogP of 6.62, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-but-1-en-2-yl-3-(4-chloro-3-fluorophenyl)-4-prop-1-en-2-yl-1-[[(Z)-prop-1-enyl]sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine is sourced from PubChem (CID 155375065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).