4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;ethane;N-[(1-methylcyclopropyl)methyl]-N-propylpropan-1-amine

C32H45N7OS — CID 143181563

About 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;ethane;N-[(1-methylcyclopropyl)methyl]-N-propylpropan-1-amine

4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;ethane;N-[(1-methylcyclopropyl)methyl]-N-propylpropan-1-amine (PubChem CID 143181563) has the molecular formula C32H45N7OS and a molecular weight of 575.83 g/mol. Its IUPAC name is 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;ethane;N-[(1-methylcyclopropyl)methyl]-N-propylpropan-1-amine.

Molecular Properties

• Compound Name: 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;ethane;N-[(1-methylcyclopropyl)methyl]-N-propylpropan-1-amine
• PubChem CID: 143181563
• Molecular Formula: C32H45N7OS
• Molecular Weight: 575.83 g/mol
• Exact Mass: 575.34
• IUPAC Name: 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;ethane;N-[(1-methylcyclopropyl)methyl]-N-propylpropan-1-amine
• SMILES: CC.CCCN(CCC)CC1(C)CC1.O=CN1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1
• InChI: InChI=1S/C19H16N6OS.C11H23N.C2H6/c26-11-25-5-3-12(4-6-25)16-8-14-18(20-9-21-19(14)24-16)23-13-1-2-15-17(7-13)27-10-22-15;1-4-8-12(9-5-2)10-11(3)6-7-11;1-2/h1-3,7-11H,4-6H2,(H2,20,21,23,24);4-10H2,1-3H3;1-2H3
• InChIKey: HXJYFZSAJATMPG-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 90.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.83
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;ethane;N-[(1-methylcyclopropyl)methyl]-N-propylpropan-1-amine?

The IUPAC name of 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;ethane;N-[(1-methylcyclopropyl)methyl]-N-propylpropan-1-amine (CID 143181563) is 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;ethane;N-[(1-methylcyclopropyl)methyl]-N-propylpropan-1-amine.

What is the SMILES notation for 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;ethane;N-[(1-methylcyclopropyl)methyl]-N-propylpropan-1-amine?

The canonical SMILES for 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;ethane;N-[(1-methylcyclopropyl)methyl]-N-propylpropan-1-amine is CC.CCCN(CCC)CC1(C)CC1.O=CN1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1.

What is the InChIKey of 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;ethane;N-[(1-methylcyclopropyl)methyl]-N-propylpropan-1-amine?

The InChIKey is HXJYFZSAJATMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6OS.C11H23N.C2H6/c26-11-25-5-3-12(4-6-25)16-8-14-18(20-9-21-19(14)24-16)23-13-1-2-15-17(7-13)27-10-22-15;1-4-8-12(9-5-2)10-11(3)6-7-11;1-2/h1-3,7-11H,4-6H2,(H2,20,21,23,24);4-10H2,1-3H3;1-2H3.

What are the key properties of 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;ethane;N-[(1-methylcyclopropyl)methyl]-N-propylpropan-1-amine?

4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;ethane;N-[(1-methylcyclopropyl)methyl]-N-propylpropan-1-amine has a molecular weight of 575.83 g/mol, XLogP of 7.49, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;ethane;N-[(1-methylcyclopropyl)methyl]-N-propylpropan-1-amine is sourced from PubChem (CID 143181563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).