1-cyclopropyl-3-[[2-[2-[2-(dimethylamino)ethylamino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea

C25H34N8OS — CID 52942530

IUPAC1-cyclopropyl-3-[[2-[2-[2-(dimethylamino)ethylamino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea
SMILESCC(C)Nc1ncc(-c2cc(-c3ccccc3CNC(=O)NC3CC3)nc(NCCN(C)C)n2)s1
InChIInChI=1S/C25H34N8OS/c1-16(2)29-25-28-15-22(35-25)21-13-20(31-23(32-21)26-11-12-33(3)4)19-8-6-5-7-17(19)14-27-24(34)30-18-9-10-18/h5-8,13,15-16,18H,9-12,14H2,1-4H3,(H,28,29)(H,26,31,32)(H2,27,30,34)
InChIKeyFXBBSUNCFKSBRC-UHFFFAOYSA-N
MW494.67 g/mol
LogP4.02
Rot. Bonds11

About 1-cyclopropyl-3-[[2-[2-[2-(dimethylamino)ethylamino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea

1-cyclopropyl-3-[[2-[2-[2-(dimethylamino)ethylamino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea (PubChem CID 52942530) has the molecular formula C25H34N8OS and a molecular weight of 494.67 g/mol. Its IUPAC name is 1-cyclopropyl-3-[[2-[2-[2-(dimethylamino)ethylamino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-cyclopropyl-3-[[2-[2-[2-(dimethylamino)ethylamino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea
PubChem CID52942530
Molecular FormulaC25H34N8OS
Molecular Weight494.67 g/mol
Exact Mass494.26
IUPAC Name1-cyclopropyl-3-[[2-[2-[2-(dimethylamino)ethylamino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea
SMILESCC(C)Nc1ncc(-c2cc(-c3ccccc3CNC(=O)NC3CC3)nc(NCCN(C)C)n2)s1
InChIInChI=1S/C25H34N8OS/c1-16(2)29-25-28-15-22(35-25)21-13-20(31-23(32-21)26-11-12-33(3)4)19-8-6-5-7-17(19)14-27-24(34)30-18-9-10-18/h5-8,13,15-16,18H,9-12,14H2,1-4H3,(H,28,29)(H,26,31,32)(H2,27,30,34)
InChIKeyFXBBSUNCFKSBRC-UHFFFAOYSA-N
XLogP4.02
TPSA107.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.67
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[[2-[2-[2-(dimethylamino)ethylamino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea?
The IUPAC name of 1-cyclopropyl-3-[[2-[2-[2-(dimethylamino)ethylamino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea (CID 52942530) is 1-cyclopropyl-3-[[2-[2-[2-(dimethylamino)ethylamino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea.
What is the SMILES notation for 1-cyclopropyl-3-[[2-[2-[2-(dimethylamino)ethylamino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea?
The canonical SMILES for 1-cyclopropyl-3-[[2-[2-[2-(dimethylamino)ethylamino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea is CC(C)Nc1ncc(-c2cc(-c3ccccc3CNC(=O)NC3CC3)nc(NCCN(C)C)n2)s1.
What is the InChIKey of 1-cyclopropyl-3-[[2-[2-[2-(dimethylamino)ethylamino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea?
The InChIKey is FXBBSUNCFKSBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N8OS/c1-16(2)29-25-28-15-22(35-25)21-13-20(31-23(32-21)26-11-12-33(3)4)19-8-6-5-7-17(19)14-27-24(34)30-18-9-10-18/h5-8,13,15-16,18H,9-12,14H2,1-4H3,(H,28,29)(H,26,31,32)(H2,27,30,34).
What are the key properties of 1-cyclopropyl-3-[[2-[2-[2-(dimethylamino)ethylamino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea?
1-cyclopropyl-3-[[2-[2-[2-(dimethylamino)ethylamino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea has a molecular weight of 494.67 g/mol, XLogP of 4.02, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[[2-[2-[2-(dimethylamino)ethylamino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea is sourced from PubChem (CID 52942530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).