1-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-1-[5-methyl-6-(1-methylcyclopropyl)-3-pyridinyl]urea

C25H33ClN6O — CID 50939924

IUPAC1-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-1-[5-methyl-6-(1-methylcyclopropyl)-3-pyridinyl]urea
SMILESCc1cc(N(CC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)C(N)=O)cnc1C1(C)CC1
InChIInChI=1S/C25H33ClN6O/c1-16-11-20(15-28-22(16)25(2)6-7-25)32(23(27)33)10-5-18-12-21(18)17-3-8-31(9-4-17)24-29-13-19(26)14-30-24/h11,13-15,17-18,21H,3-10,12H2,1-2H3,(H2,27,33)/t18-,21-/m1/s1
InChIKeyIIGMHEDJDDNYCL-WIYYLYMNSA-N
MW469.03 g/mol
LogP4.71
Rot. Bonds7

About 1-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-1-[5-methyl-6-(1-methylcyclopropyl)-3-pyridinyl]urea

1-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-1-[5-methyl-6-(1-methylcyclopropyl)-3-pyridinyl]urea (PubChem CID 50939924) has the molecular formula C25H33ClN6O and a molecular weight of 469.03 g/mol. Its IUPAC name is 1-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-1-[5-methyl-6-(1-methylcyclopropyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-1-[5-methyl-6-(1-methylcyclopropyl)-3-pyridinyl]urea
PubChem CID50939924
Molecular FormulaC25H33ClN6O
Molecular Weight469.03 g/mol
Exact Mass468.24
IUPAC Name1-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-1-[5-methyl-6-(1-methylcyclopropyl)-3-pyridinyl]urea
SMILESCc1cc(N(CC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)C(N)=O)cnc1C1(C)CC1
InChIInChI=1S/C25H33ClN6O/c1-16-11-20(15-28-22(16)25(2)6-7-25)32(23(27)33)10-5-18-12-21(18)17-3-8-31(9-4-17)24-29-13-19(26)14-30-24/h11,13-15,17-18,21H,3-10,12H2,1-2H3,(H2,27,33)/t18-,21-/m1/s1
InChIKeyIIGMHEDJDDNYCL-WIYYLYMNSA-N
XLogP4.71
TPSA88.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.03
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-1-[5-methyl-6-(1-methylcyclopropyl)-3-pyridinyl]urea?
The IUPAC name of 1-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-1-[5-methyl-6-(1-methylcyclopropyl)-3-pyridinyl]urea (CID 50939924) is 1-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-1-[5-methyl-6-(1-methylcyclopropyl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-1-[5-methyl-6-(1-methylcyclopropyl)-3-pyridinyl]urea?
The canonical SMILES for 1-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-1-[5-methyl-6-(1-methylcyclopropyl)-3-pyridinyl]urea is Cc1cc(N(CC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)C(N)=O)cnc1C1(C)CC1.
What is the InChIKey of 1-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-1-[5-methyl-6-(1-methylcyclopropyl)-3-pyridinyl]urea?
The InChIKey is IIGMHEDJDDNYCL-WIYYLYMNSA-N. The full InChI is InChI=1S/C25H33ClN6O/c1-16-11-20(15-28-22(16)25(2)6-7-25)32(23(27)33)10-5-18-12-21(18)17-3-8-31(9-4-17)24-29-13-19(26)14-30-24/h11,13-15,17-18,21H,3-10,12H2,1-2H3,(H2,27,33)/t18-,21-/m1/s1.
What are the key properties of 1-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-1-[5-methyl-6-(1-methylcyclopropyl)-3-pyridinyl]urea?
1-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-1-[5-methyl-6-(1-methylcyclopropyl)-3-pyridinyl]urea has a molecular weight of 469.03 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-1-[5-methyl-6-(1-methylcyclopropyl)-3-pyridinyl]urea is sourced from PubChem (CID 50939924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).