(2R)-2-(3,5-dichloroanilino)-1-[6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1,4-oxazepan-4-yl]pentan-1-one

C22H26Cl2N6O2 — CID 56969864

IUPAC(2R)-2-(3,5-dichloroanilino)-1-[6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1,4-oxazepan-4-yl]pentan-1-one
SMILESCCC[C@@H](Nc1cc(Cl)cc(Cl)c1)C(=O)N1CCOCC(Nc2ncnc3[nH]ccc23)C1
InChIInChI=1S/C22H26Cl2N6O2/c1-2-3-19(28-16-9-14(23)8-15(24)10-16)22(31)30-6-7-32-12-17(11-30)29-21-18-4-5-25-20(18)26-13-27-21/h4-5,8-10,13,17,19,28H,2-3,6-7,11-12H2,1H3,(H2,25,26,27,29)/t17?,19-/m1/s1
InChIKeyYVEDHZRFVQCMIY-WHCXFUJUSA-N
MW477.40 g/mol
LogP4.18
Rot. Bonds7

About (2R)-2-(3,5-dichloroanilino)-1-[6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1,4-oxazepan-4-yl]pentan-1-one

(2R)-2-(3,5-dichloroanilino)-1-[6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1,4-oxazepan-4-yl]pentan-1-one (PubChem CID 56969864) has the molecular formula C22H26Cl2N6O2 and a molecular weight of 477.40 g/mol. Its IUPAC name is (2R)-2-(3,5-dichloroanilino)-1-[6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1,4-oxazepan-4-yl]pentan-1-one.

Molecular Properties

Compound Name(2R)-2-(3,5-dichloroanilino)-1-[6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1,4-oxazepan-4-yl]pentan-1-one
PubChem CID56969864
Molecular FormulaC22H26Cl2N6O2
Molecular Weight477.40 g/mol
Exact Mass476.15
IUPAC Name(2R)-2-(3,5-dichloroanilino)-1-[6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1,4-oxazepan-4-yl]pentan-1-one
SMILESCCC[C@@H](Nc1cc(Cl)cc(Cl)c1)C(=O)N1CCOCC(Nc2ncnc3[nH]ccc23)C1
InChIInChI=1S/C22H26Cl2N6O2/c1-2-3-19(28-16-9-14(23)8-15(24)10-16)22(31)30-6-7-32-12-17(11-30)29-21-18-4-5-25-20(18)26-13-27-21/h4-5,8-10,13,17,19,28H,2-3,6-7,11-12H2,1H3,(H2,25,26,27,29)/t17?,19-/m1/s1
InChIKeyYVEDHZRFVQCMIY-WHCXFUJUSA-N
XLogP4.18
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.40
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,5-dichloroanilino)-1-[6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1,4-oxazepan-4-yl]pentan-1-one?
The IUPAC name of (2R)-2-(3,5-dichloroanilino)-1-[6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1,4-oxazepan-4-yl]pentan-1-one (CID 56969864) is (2R)-2-(3,5-dichloroanilino)-1-[6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1,4-oxazepan-4-yl]pentan-1-one.
What is the SMILES notation for (2R)-2-(3,5-dichloroanilino)-1-[6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1,4-oxazepan-4-yl]pentan-1-one?
The canonical SMILES for (2R)-2-(3,5-dichloroanilino)-1-[6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1,4-oxazepan-4-yl]pentan-1-one is CCC[C@@H](Nc1cc(Cl)cc(Cl)c1)C(=O)N1CCOCC(Nc2ncnc3[nH]ccc23)C1.
What is the InChIKey of (2R)-2-(3,5-dichloroanilino)-1-[6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1,4-oxazepan-4-yl]pentan-1-one?
The InChIKey is YVEDHZRFVQCMIY-WHCXFUJUSA-N. The full InChI is InChI=1S/C22H26Cl2N6O2/c1-2-3-19(28-16-9-14(23)8-15(24)10-16)22(31)30-6-7-32-12-17(11-30)29-21-18-4-5-25-20(18)26-13-27-21/h4-5,8-10,13,17,19,28H,2-3,6-7,11-12H2,1H3,(H2,25,26,27,29)/t17?,19-/m1/s1.
What are the key properties of (2R)-2-(3,5-dichloroanilino)-1-[6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1,4-oxazepan-4-yl]pentan-1-one?
(2R)-2-(3,5-dichloroanilino)-1-[6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1,4-oxazepan-4-yl]pentan-1-one has a molecular weight of 477.40 g/mol, XLogP of 4.18, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,5-dichloroanilino)-1-[6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1,4-oxazepan-4-yl]pentan-1-one is sourced from PubChem (CID 56969864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).