1-(2-hydroxyethyl)-3-[4-[1-[1-(2-methylpropanoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea

C27H36N8O4 — CID 68837498

IUPAC1-(2-hydroxyethyl)-3-[4-[1-[1-(2-methylpropanoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
SMILESCC(C)C(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)NCCO)cc4)nc32)CC1
InChIInChI=1S/C27H36N8O4/c1-18(2)26(37)34-10-7-21(8-11-34)35-25-22(17-29-35)24(33-12-15-39-16-13-33)31-23(32-25)19-3-5-20(6-4-19)30-27(38)28-9-14-36/h3-6,17-18,21,36H,7-16H2,1-2H3,(H2,28,30,38)
InChIKeyYXRRZPOWVVRLCO-UHFFFAOYSA-N
MW536.64 g/mol
LogP2.26
Rot. Bonds7

About 1-(2-hydroxyethyl)-3-[4-[1-[1-(2-methylpropanoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea

1-(2-hydroxyethyl)-3-[4-[1-[1-(2-methylpropanoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea (PubChem CID 68837498) has the molecular formula C27H36N8O4 and a molecular weight of 536.64 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-[4-[1-[1-(2-methylpropanoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-[4-[1-[1-(2-methylpropanoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
PubChem CID68837498
Molecular FormulaC27H36N8O4
Molecular Weight536.64 g/mol
Exact Mass536.29
IUPAC Name1-(2-hydroxyethyl)-3-[4-[1-[1-(2-methylpropanoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
SMILESCC(C)C(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)NCCO)cc4)nc32)CC1
InChIInChI=1S/C27H36N8O4/c1-18(2)26(37)34-10-7-21(8-11-34)35-25-22(17-29-35)24(33-12-15-39-16-13-33)31-23(32-25)19-3-5-20(6-4-19)30-27(38)28-9-14-36/h3-6,17-18,21,36H,7-16H2,1-2H3,(H2,28,30,38)
InChIKeyYXRRZPOWVVRLCO-UHFFFAOYSA-N
XLogP2.26
TPSA137.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.64
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-[1-[1-(2-methylpropanoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]prop-2-enamide
CID 69272280
1-[4-[1-[1-(2-methylpropanoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-2-ylurea
CID 68868081
propan-2-yl 4-[6-[4-(2-fluoroethylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 44605426
propan-2-yl 4-[6-[4-(methylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 44605249
1-ethyl-3-[4-(4-morpholin-4-yl-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)phenyl]urea
CID 68865414
1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea
CID 25195893
propan-2-yl 4-[4-morpholin-4-yl-6-[4-(pyridin-4-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 68869445
2-[4-[6-[4-(methylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]propanoic acid
CID 69274018
methyl N-[4-[1-[1-(dimethylcarbamoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate
CID 91608568
1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(2-methoxyethyl)urea
CID 25195789
1-methyl-3-[4-[4-morpholin-4-yl-1-(thian-4-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
CID 68865284
[4-[4-morpholin-4-yl-1-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamic acid
CID 87647347

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3-[4-[1-[1-(2-methylpropanoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?
The IUPAC name of 1-(2-hydroxyethyl)-3-[4-[1-[1-(2-methylpropanoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea (CID 68837498) is 1-(2-hydroxyethyl)-3-[4-[1-[1-(2-methylpropanoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-[4-[1-[1-(2-methylpropanoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?
The canonical SMILES for 1-(2-hydroxyethyl)-3-[4-[1-[1-(2-methylpropanoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea is CC(C)C(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)NCCO)cc4)nc32)CC1.
What is the InChIKey of 1-(2-hydroxyethyl)-3-[4-[1-[1-(2-methylpropanoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?
The InChIKey is YXRRZPOWVVRLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N8O4/c1-18(2)26(37)34-10-7-21(8-11-34)35-25-22(17-29-35)24(33-12-15-39-16-13-33)31-23(32-25)19-3-5-20(6-4-19)30-27(38)28-9-14-36/h3-6,17-18,21,36H,7-16H2,1-2H3,(H2,28,30,38).
What are the key properties of 1-(2-hydroxyethyl)-3-[4-[1-[1-(2-methylpropanoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?
1-(2-hydroxyethyl)-3-[4-[1-[1-(2-methylpropanoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea has a molecular weight of 536.64 g/mol, XLogP of 2.26, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-[4-[1-[1-(2-methylpropanoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea is sourced from PubChem (CID 68837498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).