1-(1,4-dioxan-2-ylmethyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea

C23H28N6O3 — CID 67986378

IUPAC1-(1,4-dioxan-2-ylmethyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
SMILESO=C(NCC1COCCO1)Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)c1
InChIInChI=1S/C23H28N6O3/c30-23(25-12-19-14-31-9-10-32-19)28-18-5-1-3-16(11-18)17-4-2-8-29(13-17)22-20-6-7-24-21(20)26-15-27-22/h1,3,5-7,11,15,17,19H,2,4,8-10,12-14H2,(H,24,26,27)(H2,25,28,30)
InChIKeyWSKADBNHGRDORU-UHFFFAOYSA-N
MW436.52 g/mol
LogP2.88
Rot. Bonds5

About 1-(1,4-dioxan-2-ylmethyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea

1-(1,4-dioxan-2-ylmethyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea (PubChem CID 67986378) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is 1-(1,4-dioxan-2-ylmethyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-(1,4-dioxan-2-ylmethyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
PubChem CID67986378
Molecular FormulaC23H28N6O3
Molecular Weight436.52 g/mol
Exact Mass436.22
IUPAC Name1-(1,4-dioxan-2-ylmethyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
SMILESO=C(NCC1COCCO1)Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)c1
InChIInChI=1S/C23H28N6O3/c30-23(25-12-19-14-31-9-10-32-19)28-18-5-1-3-16(11-18)17-4-2-8-29(13-17)22-20-6-7-24-21(20)26-15-27-22/h1,3,5-7,11,15,17,19H,2,4,8-10,12-14H2,(H,24,26,27)(H2,25,28,30)
InChIKeyWSKADBNHGRDORU-UHFFFAOYSA-N
XLogP2.88
TPSA104.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxan-2-ylmethyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea?
The IUPAC name of 1-(1,4-dioxan-2-ylmethyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea (CID 67986378) is 1-(1,4-dioxan-2-ylmethyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea.
What is the SMILES notation for 1-(1,4-dioxan-2-ylmethyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea?
The canonical SMILES for 1-(1,4-dioxan-2-ylmethyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea is O=C(NCC1COCCO1)Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)c1.
What is the InChIKey of 1-(1,4-dioxan-2-ylmethyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea?
The InChIKey is WSKADBNHGRDORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3/c30-23(25-12-19-14-31-9-10-32-19)28-18-5-1-3-16(11-18)17-4-2-8-29(13-17)22-20-6-7-24-21(20)26-15-27-22/h1,3,5-7,11,15,17,19H,2,4,8-10,12-14H2,(H,24,26,27)(H2,25,28,30).
What are the key properties of 1-(1,4-dioxan-2-ylmethyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea?
1-(1,4-dioxan-2-ylmethyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea has a molecular weight of 436.52 g/mol, XLogP of 2.88, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxan-2-ylmethyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea is sourced from PubChem (CID 67986378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).