N-[2,4-difluoro-3-[4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-propylbenzenesulfonamide

C27H27F2N5O4S — CID 58316830

IUPACN-[2,4-difluoro-3-[4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-propylbenzenesulfonamide
SMILESCCCc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncnc(NC5CCOCC5)c34)c2F)cc1
InChIInChI=1S/C27H27F2N5O4S/c1-2-3-16-4-6-18(7-5-16)39(36,37)34-21-9-8-20(28)23(24(21)29)25(35)19-14-30-26-22(19)27(32-15-31-26)33-17-10-12-38-13-11-17/h4-9,14-15,17,34H,2-3,10-13H2,1H3,(H2,30,31,32,33)
InChIKeyPLQVECJRVMVOKY-UHFFFAOYSA-N
MW555.61 g/mol
LogP4.81
Rot. Bonds9

About N-[2,4-difluoro-3-[4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-propylbenzenesulfonamide

N-[2,4-difluoro-3-[4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-propylbenzenesulfonamide (PubChem CID 58316830) has the molecular formula C27H27F2N5O4S and a molecular weight of 555.61 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-propylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-propylbenzenesulfonamide
PubChem CID58316830
Molecular FormulaC27H27F2N5O4S
Molecular Weight555.61 g/mol
Exact Mass555.18
IUPAC NameN-[2,4-difluoro-3-[4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-propylbenzenesulfonamide
SMILESCCCc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncnc(NC5CCOCC5)c34)c2F)cc1
InChIInChI=1S/C27H27F2N5O4S/c1-2-3-16-4-6-18(7-5-16)39(36,37)34-21-9-8-20(28)23(24(21)29)25(35)19-14-30-26-22(19)27(32-15-31-26)33-17-10-12-38-13-11-17/h4-9,14-15,17,34H,2-3,10-13H2,1H3,(H2,30,31,32,33)
InChIKeyPLQVECJRVMVOKY-UHFFFAOYSA-N
XLogP4.81
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.61
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-propylbenzenesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-propylbenzenesulfonamide (CID 58316830) is N-[2,4-difluoro-3-[4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-propylbenzenesulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-propylbenzenesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-propylbenzenesulfonamide is CCCc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncnc(NC5CCOCC5)c34)c2F)cc1.
What is the InChIKey of N-[2,4-difluoro-3-[4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-propylbenzenesulfonamide?
The InChIKey is PLQVECJRVMVOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O4S/c1-2-3-16-4-6-18(7-5-16)39(36,37)34-21-9-8-20(28)23(24(21)29)25(35)19-14-30-26-22(19)27(32-15-31-26)33-17-10-12-38-13-11-17/h4-9,14-15,17,34H,2-3,10-13H2,1H3,(H2,30,31,32,33).
What are the key properties of N-[2,4-difluoro-3-[4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-propylbenzenesulfonamide?
N-[2,4-difluoro-3-[4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-propylbenzenesulfonamide has a molecular weight of 555.61 g/mol, XLogP of 4.81, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-propylbenzenesulfonamide is sourced from PubChem (CID 58316830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).