(2R)-2-(3,5-dichloroanilino)-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]propan-1-one

C22H24Cl2N6O — CID 56970065

IUPAC(2R)-2-(3,5-dichloroanilino)-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]propan-1-one
SMILESC[C@@H](Nc1cc(Cl)cc(Cl)c1)C(=O)N1CCC2CCN(c3ncnc4[nH]ccc34)C2C1
InChIInChI=1S/C22H24Cl2N6O/c1-13(28-17-9-15(23)8-16(24)10-17)22(31)29-6-3-14-4-7-30(19(14)11-29)21-18-2-5-25-20(18)26-12-27-21/h2,5,8-10,12-14,19,28H,3-4,6-7,11H2,1H3,(H,25,26,27)/t13-,14?,19?/m1/s1
InChIKeyXZCNPWLRTCLIMT-VFPJAPOESA-N
MW459.38 g/mol
LogP4.19
Rot. Bonds4

About (2R)-2-(3,5-dichloroanilino)-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]propan-1-one

(2R)-2-(3,5-dichloroanilino)-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]propan-1-one (PubChem CID 56970065) has the molecular formula C22H24Cl2N6O and a molecular weight of 459.38 g/mol. Its IUPAC name is (2R)-2-(3,5-dichloroanilino)-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-(3,5-dichloroanilino)-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]propan-1-one
PubChem CID56970065
Molecular FormulaC22H24Cl2N6O
Molecular Weight459.38 g/mol
Exact Mass458.14
IUPAC Name(2R)-2-(3,5-dichloroanilino)-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]propan-1-one
SMILESC[C@@H](Nc1cc(Cl)cc(Cl)c1)C(=O)N1CCC2CCN(c3ncnc4[nH]ccc34)C2C1
InChIInChI=1S/C22H24Cl2N6O/c1-13(28-17-9-15(23)8-16(24)10-17)22(31)29-6-3-14-4-7-30(19(14)11-29)21-18-2-5-25-20(18)26-12-27-21/h2,5,8-10,12-14,19,28H,3-4,6-7,11H2,1H3,(H,25,26,27)/t13-,14?,19?/m1/s1
InChIKeyXZCNPWLRTCLIMT-VFPJAPOESA-N
XLogP4.19
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.38
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-2-(3,5-dichloroanilino)-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]propan-1-one with MolForge

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Related Compounds

(2R)-2-(3,5-dichloroanilino)-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]pentan-1-one
CID 118906795
2-methyl-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 118133331
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-7H-pyrrolo[2,3-d]pyrimidine;hydrobromide
CID 158942774
1-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-2-[2-(benzenesulfonyl)anilino]ethanone
CID 171353227
3-(3,5-dichloroanilino)-1-[(3R,4S)-4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]pyrrolidin-2-one
CID 138511144
1-[1-(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 118133330
1-(3,5-dichloroanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
CID 148848863
3-(3,5-dichloroanilino)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]pyrrolidin-2-one
CID 67034048
(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
(2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 67969330
1-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-2-hydroxy-2-phenylethanone
CID 56967143
2-(3-chloro-5-fluoroanilino)-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 124564697

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,5-dichloroanilino)-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]propan-1-one?
The IUPAC name of (2R)-2-(3,5-dichloroanilino)-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]propan-1-one (CID 56970065) is (2R)-2-(3,5-dichloroanilino)-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]propan-1-one.
What is the SMILES notation for (2R)-2-(3,5-dichloroanilino)-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]propan-1-one?
The canonical SMILES for (2R)-2-(3,5-dichloroanilino)-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]propan-1-one is C[C@@H](Nc1cc(Cl)cc(Cl)c1)C(=O)N1CCC2CCN(c3ncnc4[nH]ccc34)C2C1.
What is the InChIKey of (2R)-2-(3,5-dichloroanilino)-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]propan-1-one?
The InChIKey is XZCNPWLRTCLIMT-VFPJAPOESA-N. The full InChI is InChI=1S/C22H24Cl2N6O/c1-13(28-17-9-15(23)8-16(24)10-17)22(31)29-6-3-14-4-7-30(19(14)11-29)21-18-2-5-25-20(18)26-12-27-21/h2,5,8-10,12-14,19,28H,3-4,6-7,11H2,1H3,(H,25,26,27)/t13-,14?,19?/m1/s1.
What are the key properties of (2R)-2-(3,5-dichloroanilino)-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]propan-1-one?
(2R)-2-(3,5-dichloroanilino)-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]propan-1-one has a molecular weight of 459.38 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,5-dichloroanilino)-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]propan-1-one is sourced from PubChem (CID 56970065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).